Showing NP-Card for Acetylated α-Cyclosophorotridecaose (NP0007550)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:24:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007550 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acetylated α-Cyclosophorotridecaose | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acetylated α-Cyclosophorotridecaose is found in Ralstonia. It was first documented in 2008 (PMID: 18262507). Based on a literature review very few articles have been published on Acetylated alpha-Cyclosophorotridecaose. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007550 (Acetylated α-Cyclosophorotridecaose)
Mrv1652307012119523D
273286 0 0 0 0 999 V2000
-4.5184 7.3103 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 6.6076 -4.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1836 5.1145 -4.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4707 4.5642 -3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 4.7238 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8020 3.7753 -1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 4.1290 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4299 2.8796 0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2742 3.3187 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 3.9866 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3580 4.2837 1.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4658 4.9528 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 5.2805 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2266 6.0964 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 4.8485 -0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6975 3.9882 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0168 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 1.2311 1.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7839 -0.2562 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6252 -0.6004 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -0.6402 3.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2797 -2.0110 4.1252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4164 -2.5171 3.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 0.4681 4.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1132 0.1971 4.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 1.6559 3.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1412 1.9331 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -0.4501 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.2635 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8090 -2.5606 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5060 -3.6785 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -3.7069 -1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5797 -4.7992 -0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6396 -4.4409 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -2.4193 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8216 -2.6453 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 -1.6133 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5277 -0.5197 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -2.6530 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -3.1611 -1.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8261 -4.3592 -1.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7893 -4.4075 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -4.2205 -3.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4441 -4.7461 -4.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2027 -6.1072 -4.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.7206 -3.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6972 -2.5308 -4.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -2.1150 -2.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7008 -1.8201 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -4.2489 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -5.3958 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0912 -6.3391 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6431 -6.9567 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -7.8355 -0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0786 -9.1550 0.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1059 -10.0314 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -7.3162 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1774 -8.3614 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -6.1352 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4215 -5.2438 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -5.6333 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -6.0938 0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -5.4362 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3835 -6.0301 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -7.2779 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2770 -8.1557 1.9319 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6259 -9.3984 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -7.9549 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7846 -9.3381 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -7.5909 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0132 -8.2823 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.1037 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -3.2694 1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0480 -2.5807 1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0338 -3.3603 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -3.3664 3.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4551 -4.6337 3.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8175 -4.6034 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -3.1400 3.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2395 -3.8625 4.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.7169 2.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1778 -3.2570 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.9296 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.5576 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 -1.4512 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7197 -1.4294 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 -2.5055 -2.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7198 -2.5821 -2.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2386 -3.6744 -3.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -3.7408 -2.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5760 -4.2377 -2.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -3.4569 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7852 -4.6989 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -0.1862 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 0.7341 -1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6689 2.1162 -1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4024 2.5040 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 2.4294 -2.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8647 3.8448 -3.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6706 3.8284 -4.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 1.9931 -3.7479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2704 3.0687 -4.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 0.8215 -3.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5276 1.0907 -3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 2.3122 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 3.3512 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4461 4.0722 1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3730 5.0689 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 4.6253 2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8309 4.2246 3.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5882 5.3107 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1522 3.5698 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0821 4.0953 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1184 2.7400 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6336 2.4219 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 4.4901 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 5.3175 0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2221 5.5874 1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4427 4.5010 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 4.7060 -0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2673 5.1128 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6498 4.1440 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 4.6316 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2421 5.2549 -1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 4.5055 -2.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7841 4.8615 -3.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2455 6.1454 -4.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.5816 -4.8732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6912 5.1099 -6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 5.6474 0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9233 6.9302 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 5.3308 1.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6320 6.2785 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 5.5041 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3827 6.8525 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 5.9123 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 7.2156 2.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4581 7.6557 3.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1520 6.8313 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 7.3253 2.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3871 8.7075 2.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 6.7020 0.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6360 7.4688 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 7.8215 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 6.8995 -4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 6.9013 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 4.7321 -4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 5.7170 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 4.8210 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 2.3754 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8937 3.3856 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 4.7815 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 3.2780 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2581 4.8138 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 5.7514 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 6.1401 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 5.7748 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4798 4.5255 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 1.4071 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -0.7876 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.4575 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -2.0440 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -2.7082 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -3.5055 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 0.8095 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 1.0341 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 2.5524 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 2.6445 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -0.7091 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -2.6618 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 -3.9777 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 -5.7427 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 -4.7847 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7905 -5.2449 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6074 -1.8766 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -2.6868 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 -2.3127 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6417 -0.0097 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -3.4886 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -5.2354 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -4.7553 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -4.6502 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -4.1426 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -6.6289 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.2666 -4.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -3.3885 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -1.2389 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -1.8496 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -5.0531 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -7.0923 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -8.1642 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -9.6771 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -9.0108 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -10.7085 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -7.0433 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -8.1022 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 -6.5036 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -5.7552 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -5.9430 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -5.8225 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -7.1480 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -8.2685 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -7.6835 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -9.2515 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -7.7969 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -9.8572 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -7.9496 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -7.7019 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.3947 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.7456 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 -2.5251 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -4.6875 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -5.5520 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3939 -4.7799 4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -2.1117 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -4.8275 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -4.7862 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -3.1392 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -3.0706 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 -1.5928 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -2.3393 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2591 -1.6643 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 -2.8305 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 -3.9498 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -4.5421 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6294 -5.2413 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -2.9134 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 -5.0619 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 0.3423 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8005 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 1.7978 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 4.2038 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.5148 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 4.1711 -5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.6618 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.6946 -4.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.1172 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 0.3195 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 4.0305 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 3.3155 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3201 5.5235 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8844 3.9292 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 3.4330 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3639 5.9570 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7740 2.8617 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7047 4.1114 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 1.7423 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1579 1.5824 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 4.8860 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 6.4738 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 3.7577 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 5.4665 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 6.0114 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 3.7608 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 3.4373 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 4.1818 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 6.1350 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 3.4789 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 5.2081 -6.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 5.6286 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 7.3854 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 4.3359 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5111 7.1728 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 4.8514 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 7.2914 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 7.8660 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 8.6871 4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 7.6518 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 5.8985 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 6.9398 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 8.8394 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 6.7043 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 6.9732 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
8 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
19 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
41 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
52 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
63 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
74 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
87 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
85 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
96105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
109112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
107116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
123130 1 0 0 0 0
130131 1 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
118136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
137140 1 0 0 0 0
140141 1 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
128 3 1 0 0 0 0
125 5 1 0 0 0 0
15 7 1 0 0 0 0
26 18 1 0 0 0 0
37 29 1 0 0 0 0
48 40 1 0 0 0 0
59 51 1 0 0 0 0
70 62 1 0 0 0 0
81 73 1 0 0 0 0
92 84 1 0 0 0 0
103 95 1 0 0 0 0
114106 1 0 0 0 0
142117 1 0 0 0 0
134121 1 0 0 0 0
1144 1 0 0 0 0
2145 1 0 0 0 0
2146 1 0 0 0 0
3147 1 6 0 0 0
5148 1 1 0 0 0
7149 1 1 0 0 0
8150 1 6 0 0 0
10151 1 6 0 0 0
11152 1 0 0 0 0
11153 1 0 0 0 0
12154 1 0 0 0 0
13155 1 6 0 0 0
14156 1 0 0 0 0
15157 1 6 0 0 0
16158 1 0 0 0 0
18159 1 1 0 0 0
19160 1 1 0 0 0
21161 1 1 0 0 0
22162 1 0 0 0 0
22163 1 0 0 0 0
23164 1 0 0 0 0
24165 1 1 0 0 0
25166 1 0 0 0 0
26167 1 1 0 0 0
27168 1 0 0 0 0
29169 1 6 0 0 0
30170 1 6 0 0 0
32171 1 6 0 0 0
33172 1 0 0 0 0
33173 1 0 0 0 0
34174 1 0 0 0 0
35175 1 6 0 0 0
36176 1 0 0 0 0
37177 1 1 0 0 0
38178 1 0 0 0 0
40179 1 6 0 0 0
41180 1 1 0 0 0
43181 1 1 0 0 0
44182 1 0 0 0 0
44183 1 0 0 0 0
45184 1 0 0 0 0
46185 1 6 0 0 0
47186 1 0 0 0 0
48187 1 6 0 0 0
49188 1 0 0 0 0
51189 1 1 0 0 0
52190 1 1 0 0 0
54191 1 6 0 0 0
55192 1 0 0 0 0
55193 1 0 0 0 0
56194 1 0 0 0 0
57195 1 6 0 0 0
58196 1 0 0 0 0
59197 1 1 0 0 0
60198 1 0 0 0 0
62199 1 1 0 0 0
63200 1 6 0 0 0
65201 1 6 0 0 0
66202 1 0 0 0 0
66203 1 0 0 0 0
67204 1 0 0 0 0
68205 1 6 0 0 0
69206 1 0 0 0 0
70207 1 6 0 0 0
71208 1 0 0 0 0
73209 1 6 0 0 0
74210 1 1 0 0 0
76211 1 1 0 0 0
77212 1 0 0 0 0
77213 1 0 0 0 0
78214 1 0 0 0 0
79215 1 1 0 0 0
80216 1 0 0 0 0
81217 1 6 0 0 0
82218 1 0 0 0 0
84219 1 6 0 0 0
85220 1 6 0 0 0
87221 1 6 0 0 0
88222 1 0 0 0 0
88223 1 0 0 0 0
89224 1 0 0 0 0
90225 1 1 0 0 0
91226 1 0 0 0 0
92227 1 1 0 0 0
93228 1 0 0 0 0
95229 1 1 0 0 0
96230 1 6 0 0 0
98231 1 1 0 0 0
99232 1 0 0 0 0
99233 1 0 0 0 0
100234 1 0 0 0 0
101235 1 6 0 0 0
102236 1 0 0 0 0
103237 1 6 0 0 0
104238 1 0 0 0 0
106239 1 6 0 0 0
107240 1 1 0 0 0
109241 1 1 0 0 0
110242 1 0 0 0 0
110243 1 0 0 0 0
111244 1 0 0 0 0
112245 1 1 0 0 0
113246 1 0 0 0 0
114247 1 1 0 0 0
115248 1 0 0 0 0
117249 1 6 0 0 0
118250 1 6 0 0 0
120251 1 0 0 0 0
120252 1 0 0 0 0
121253 1 6 0 0 0
123254 1 1 0 0 0
125255 1 6 0 0 0
126256 1 6 0 0 0
127257 1 0 0 0 0
128258 1 6 0 0 0
129259 1 0 0 0 0
130260 1 1 0 0 0
131261 1 0 0 0 0
132262 1 1 0 0 0
133263 1 0 0 0 0
134264 1 1 0 0 0
135265 1 0 0 0 0
137266 1 6 0 0 0
138267 1 0 0 0 0
138268 1 0 0 0 0
139269 1 0 0 0 0
140270 1 1 0 0 0
141271 1 0 0 0 0
142272 1 6 0 0 0
143273 1 0 0 0 0
M END
3D MOL for NP0007550 (Acetylated α-Cyclosophorotridecaose)
RDKit 3D
273286 0 0 0 0 0 0 0 0999 V2000
-4.5184 7.3103 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 6.6076 -4.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 5.1145 -4.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4707 4.5642 -3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 4.7238 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8020 3.7753 -1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 4.1290 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4299 2.8796 0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2742 3.3187 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 3.9866 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3580 4.2837 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4658 4.9528 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 5.2805 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2266 6.0964 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 4.8485 -0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6975 3.9882 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0168 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 1.2311 1.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7839 -0.2562 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6252 -0.6004 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -0.6402 3.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2797 -2.0110 4.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -2.5171 3.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 0.4681 4.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1132 0.1971 4.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 1.6559 3.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1412 1.9331 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -0.4501 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.2635 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8090 -2.5606 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5060 -3.6785 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -3.7069 -1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5797 -4.7992 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 -4.4409 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -2.4193 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8216 -2.6453 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 -1.6133 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5277 -0.5197 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -2.6530 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -3.1611 -1.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8261 -4.3592 -1.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7893 -4.4075 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -4.2205 -3.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4441 -4.7461 -4.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -6.1072 -4.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.7206 -3.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6972 -2.5308 -4.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -2.1150 -2.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7008 -1.8201 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -4.2489 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -5.3958 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0912 -6.3391 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6431 -6.9567 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -7.8355 -0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0786 -9.1550 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -10.0314 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -7.3162 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1774 -8.3614 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -6.1352 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4215 -5.2438 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -5.6333 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -6.0938 0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -5.4362 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3835 -6.0301 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -7.2779 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2770 -8.1557 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -9.3984 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -7.9549 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7846 -9.3381 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -7.5909 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0132 -8.2823 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.1037 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -3.2694 1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0480 -2.5807 1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0338 -3.3603 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -3.3664 3.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4551 -4.6337 3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 -4.6034 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -3.1400 3.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2395 -3.8625 4.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.7169 2.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1778 -3.2570 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.9296 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.5576 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 -1.4512 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7197 -1.4294 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 -2.5055 -2.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7198 -2.5821 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 -3.6744 -3.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -3.7408 -2.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5760 -4.2377 -2.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -3.4569 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7852 -4.6989 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -0.1862 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 0.7341 -1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6689 2.1162 -1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4024 2.5040 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 2.4294 -2.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8647 3.8448 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 3.8284 -4.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 1.9931 -3.7479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2704 3.0687 -4.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 0.8215 -3.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5276 1.0907 -3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 2.3122 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 3.3512 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4461 4.0722 1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3730 5.0689 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 4.6253 2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8309 4.2246 3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5882 5.3107 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1522 3.5698 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0821 4.0953 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1184 2.7400 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6336 2.4219 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 4.4901 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 5.3175 0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2221 5.5874 1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4427 4.5010 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 4.7060 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 5.1128 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6498 4.1440 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 4.6316 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2421 5.2549 -1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 4.5055 -2.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7841 4.8615 -3.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2455 6.1454 -4.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.5816 -4.8732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6912 5.1099 -6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 5.6474 0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9233 6.9302 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 5.3308 1.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6320 6.2785 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 5.5041 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3827 6.8525 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 5.9123 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 7.2156 2.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4581 7.6557 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 6.8313 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 7.3253 2.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3871 8.7075 2.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 6.7020 0.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6360 7.4688 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 7.8215 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 6.8995 -4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 6.9013 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 4.7321 -4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 5.7170 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 4.8210 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 2.3754 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8937 3.3856 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 4.7815 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 3.2780 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2581 4.8138 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 5.7514 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 6.1401 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 5.7748 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4798 4.5255 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 1.4071 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -0.7876 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.4575 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -2.0440 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -2.7082 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -3.5055 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 0.8095 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 1.0341 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 2.5524 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 2.6445 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -0.7091 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -2.6618 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 -3.9777 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 -5.7427 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 -4.7847 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7905 -5.2449 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6074 -1.8766 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -2.6868 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 -2.3127 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6417 -0.0097 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -3.4886 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -5.2354 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -4.7553 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -4.6502 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -4.1426 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -6.6289 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.2666 -4.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -3.3885 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -1.2389 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -1.8496 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -5.0531 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -7.0923 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -8.1642 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -9.6771 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -9.0108 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -10.7085 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -7.0433 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -8.1022 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 -6.5036 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -5.7552 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -5.9430 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -5.8225 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -7.1480 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -8.2685 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -7.6835 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -9.2515 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -7.7969 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -9.8572 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -7.9496 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -7.7019 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.3947 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.7456 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 -2.5251 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -4.6875 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -5.5520 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3939 -4.7799 4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -2.1117 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -4.8275 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -4.7862 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -3.1392 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -3.0706 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 -1.5928 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -2.3393 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2591 -1.6643 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 -2.8305 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 -3.9498 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -4.5421 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6294 -5.2413 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -2.9134 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 -5.0619 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 0.3423 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8005 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 1.7978 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 4.2038 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.5148 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 4.1711 -5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.6618 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.6946 -4.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.1172 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 0.3195 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 4.0305 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 3.3155 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3201 5.5235 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8844 3.9292 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 3.4330 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3639 5.9570 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7740 2.8617 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7047 4.1114 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 1.7423 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1579 1.5824 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 4.8860 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 6.4738 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 3.7577 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 5.4665 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 6.0114 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 3.7608 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 3.4373 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 4.1818 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 6.1350 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 3.4789 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 5.2081 -6.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 5.6286 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 7.3854 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 4.3359 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5111 7.1728 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 4.8514 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 7.2914 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 7.8660 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 8.6871 4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 7.6518 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 5.8985 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 6.9398 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 8.8394 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 6.7043 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 6.9732 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
8 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
19 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
30 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
41 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
52 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
63 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
76 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
74 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
85 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
98101 1 0
101102 1 0
101103 1 0
103104 1 0
96105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
109112 1 0
112113 1 0
112114 1 0
114115 1 0
107116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
126128 1 0
128129 1 0
123130 1 0
130131 1 0
130132 1 0
132133 1 0
132134 1 0
134135 1 0
118136 1 0
136137 1 0
137138 1 0
138139 1 0
137140 1 0
140141 1 0
140142 1 0
142143 1 0
128 3 1 0
125 5 1 0
15 7 1 0
26 18 1 0
37 29 1 0
48 40 1 0
59 51 1 0
70 62 1 0
81 73 1 0
92 84 1 0
103 95 1 0
114106 1 0
142117 1 0
134121 1 0
1144 1 0
2145 1 0
2146 1 0
3147 1 6
5148 1 1
7149 1 1
8150 1 6
10151 1 6
11152 1 0
11153 1 0
12154 1 0
13155 1 6
14156 1 0
15157 1 6
16158 1 0
18159 1 1
19160 1 1
21161 1 1
22162 1 0
22163 1 0
23164 1 0
24165 1 1
25166 1 0
26167 1 1
27168 1 0
29169 1 6
30170 1 6
32171 1 6
33172 1 0
33173 1 0
34174 1 0
35175 1 6
36176 1 0
37177 1 1
38178 1 0
40179 1 6
41180 1 1
43181 1 1
44182 1 0
44183 1 0
45184 1 0
46185 1 6
47186 1 0
48187 1 6
49188 1 0
51189 1 1
52190 1 1
54191 1 6
55192 1 0
55193 1 0
56194 1 0
57195 1 6
58196 1 0
59197 1 1
60198 1 0
62199 1 1
63200 1 6
65201 1 6
66202 1 0
66203 1 0
67204 1 0
68205 1 6
69206 1 0
70207 1 6
71208 1 0
73209 1 6
74210 1 1
76211 1 1
77212 1 0
77213 1 0
78214 1 0
79215 1 1
80216 1 0
81217 1 6
82218 1 0
84219 1 6
85220 1 6
87221 1 6
88222 1 0
88223 1 0
89224 1 0
90225 1 1
91226 1 0
92227 1 1
93228 1 0
95229 1 1
96230 1 6
98231 1 1
99232 1 0
99233 1 0
100234 1 0
101235 1 6
102236 1 0
103237 1 6
104238 1 0
106239 1 6
107240 1 1
109241 1 1
110242 1 0
110243 1 0
111244 1 0
112245 1 1
113246 1 0
114247 1 1
115248 1 0
117249 1 6
118250 1 6
120251 1 0
120252 1 0
121253 1 6
123254 1 1
125255 1 6
126256 1 6
127257 1 0
128258 1 6
129259 1 0
130260 1 1
131261 1 0
132262 1 1
133263 1 0
134264 1 1
135265 1 0
137266 1 6
138267 1 0
138268 1 0
139269 1 0
140270 1 1
141271 1 0
142272 1 6
143273 1 0
M END
3D SDF for NP0007550 (Acetylated α-Cyclosophorotridecaose)
Mrv1652307012119523D
273286 0 0 0 0 999 V2000
-4.5184 7.3103 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 6.6076 -4.3466 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1836 5.1145 -4.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4707 4.5642 -3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 4.7238 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8020 3.7753 -1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 4.1290 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4299 2.8796 0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2742 3.3187 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 3.9866 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3580 4.2837 1.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4658 4.9528 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 5.2805 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2266 6.0964 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 4.8485 -0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6975 3.9882 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0168 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 1.2311 1.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7839 -0.2562 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6252 -0.6004 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -0.6402 3.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2797 -2.0110 4.1252 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4164 -2.5171 3.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 0.4681 4.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1132 0.1971 4.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 1.6559 3.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1412 1.9331 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -0.4501 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.2635 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8090 -2.5606 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5060 -3.6785 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -3.7069 -1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5797 -4.7992 -0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6396 -4.4409 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -2.4193 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8216 -2.6453 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 -1.6133 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5277 -0.5197 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -2.6530 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -3.1611 -1.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8261 -4.3592 -1.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7893 -4.4075 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -4.2205 -3.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4441 -4.7461 -4.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2027 -6.1072 -4.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.7206 -3.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6972 -2.5308 -4.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -2.1150 -2.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7008 -1.8201 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -4.2489 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -5.3958 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0912 -6.3391 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6431 -6.9567 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -7.8355 -0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0786 -9.1550 0.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1059 -10.0314 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -7.3162 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1774 -8.3614 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -6.1352 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4215 -5.2438 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -5.6333 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -6.0938 0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -5.4362 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3835 -6.0301 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -7.2779 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2770 -8.1557 1.9319 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6259 -9.3984 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -7.9549 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7846 -9.3381 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -7.5909 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0132 -8.2823 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.1037 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -3.2694 1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0480 -2.5807 1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0338 -3.3603 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -3.3664 3.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4551 -4.6337 3.9020 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8175 -4.6034 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -3.1400 3.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2395 -3.8625 4.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.7169 2.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1778 -3.2570 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.9296 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.5576 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 -1.4512 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7197 -1.4294 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 -2.5055 -2.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7198 -2.5821 -2.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2386 -3.6744 -3.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -3.7408 -2.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5760 -4.2377 -2.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -3.4569 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7852 -4.6989 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -0.1862 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 0.7341 -1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6689 2.1162 -1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4024 2.5040 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 2.4294 -2.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8647 3.8448 -3.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6706 3.8284 -4.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 1.9931 -3.7479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2704 3.0687 -4.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 0.8215 -3.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5276 1.0907 -3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 2.3122 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 3.3512 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4461 4.0722 1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3730 5.0689 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 4.6253 2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8309 4.2246 3.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5882 5.3107 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1522 3.5698 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0821 4.0953 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1184 2.7400 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6336 2.4219 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 4.4901 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 5.3175 0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2221 5.5874 1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4427 4.5010 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 4.7060 -0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2673 5.1128 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6498 4.1440 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 4.6316 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2421 5.2549 -1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 4.5055 -2.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7841 4.8615 -3.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2455 6.1454 -4.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.5816 -4.8732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6912 5.1099 -6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 5.6474 0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9233 6.9302 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 5.3308 1.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6320 6.2785 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 5.5041 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3827 6.8525 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 5.9123 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 7.2156 2.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4581 7.6557 3.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1520 6.8313 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 7.3253 2.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3871 8.7075 2.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 6.7020 0.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6360 7.4688 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 7.8215 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 6.8995 -4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 6.9013 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 4.7321 -4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 5.7170 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 4.8210 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 2.3754 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8937 3.3856 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 4.7815 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 3.2780 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2581 4.8138 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 5.7514 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 6.1401 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 5.7748 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4798 4.5255 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 1.4071 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -0.7876 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.4575 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -2.0440 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -2.7082 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -3.5055 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 0.8095 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 1.0341 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 2.5524 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 2.6445 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -0.7091 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -2.6618 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 -3.9777 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 -5.7427 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 -4.7847 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7905 -5.2449 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6074 -1.8766 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -2.6868 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 -2.3127 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6417 -0.0097 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -3.4886 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -5.2354 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -4.7553 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -4.6502 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -4.1426 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -6.6289 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.2666 -4.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -3.3885 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -1.2389 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -1.8496 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -5.0531 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -7.0923 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -8.1642 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -9.6771 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -9.0108 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -10.7085 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -7.0433 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -8.1022 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 -6.5036 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -5.7552 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -5.9430 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -5.8225 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -7.1480 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -8.2685 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -7.6835 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -9.2515 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -7.7969 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -9.8572 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -7.9496 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -7.7019 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.3947 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.7456 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 -2.5251 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -4.6875 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -5.5520 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3939 -4.7799 4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -2.1117 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -4.8275 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -4.7862 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -3.1392 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -3.0706 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 -1.5928 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -2.3393 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2591 -1.6643 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 -2.8305 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 -3.9498 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -4.5421 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6294 -5.2413 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -2.9134 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 -5.0619 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 0.3423 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8005 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 1.7978 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 4.2038 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.5148 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 4.1711 -5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.6618 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.6946 -4.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.1172 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 0.3195 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 4.0305 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 3.3155 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3201 5.5235 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8844 3.9292 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 3.4330 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3639 5.9570 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7740 2.8617 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7047 4.1114 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 1.7423 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1579 1.5824 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 4.8860 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 6.4738 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 3.7577 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 5.4665 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 6.0114 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 3.7608 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 3.4373 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 4.1818 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 6.1350 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 3.4789 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 5.2081 -6.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 5.6286 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 7.3854 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 4.3359 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5111 7.1728 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 4.8514 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 7.2914 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 7.8660 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 8.6871 4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 7.6518 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 5.8985 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 6.9398 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 8.8394 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 6.7043 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 6.9732 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
8 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
19 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
41 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
52 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
63 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
74 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
87 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
85 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
96105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
109112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
107116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
123130 1 0 0 0 0
130131 1 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
118136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
137140 1 0 0 0 0
140141 1 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
128 3 1 0 0 0 0
125 5 1 0 0 0 0
15 7 1 0 0 0 0
26 18 1 0 0 0 0
37 29 1 0 0 0 0
48 40 1 0 0 0 0
59 51 1 0 0 0 0
70 62 1 0 0 0 0
81 73 1 0 0 0 0
92 84 1 0 0 0 0
103 95 1 0 0 0 0
114106 1 0 0 0 0
142117 1 0 0 0 0
134121 1 0 0 0 0
1144 1 0 0 0 0
2145 1 0 0 0 0
2146 1 0 0 0 0
3147 1 6 0 0 0
5148 1 1 0 0 0
7149 1 1 0 0 0
8150 1 6 0 0 0
10151 1 6 0 0 0
11152 1 0 0 0 0
11153 1 0 0 0 0
12154 1 0 0 0 0
13155 1 6 0 0 0
14156 1 0 0 0 0
15157 1 6 0 0 0
16158 1 0 0 0 0
18159 1 1 0 0 0
19160 1 1 0 0 0
21161 1 1 0 0 0
22162 1 0 0 0 0
22163 1 0 0 0 0
23164 1 0 0 0 0
24165 1 1 0 0 0
25166 1 0 0 0 0
26167 1 1 0 0 0
27168 1 0 0 0 0
29169 1 6 0 0 0
30170 1 6 0 0 0
32171 1 6 0 0 0
33172 1 0 0 0 0
33173 1 0 0 0 0
34174 1 0 0 0 0
35175 1 6 0 0 0
36176 1 0 0 0 0
37177 1 1 0 0 0
38178 1 0 0 0 0
40179 1 6 0 0 0
41180 1 1 0 0 0
43181 1 1 0 0 0
44182 1 0 0 0 0
44183 1 0 0 0 0
45184 1 0 0 0 0
46185 1 6 0 0 0
47186 1 0 0 0 0
48187 1 6 0 0 0
49188 1 0 0 0 0
51189 1 1 0 0 0
52190 1 1 0 0 0
54191 1 6 0 0 0
55192 1 0 0 0 0
55193 1 0 0 0 0
56194 1 0 0 0 0
57195 1 6 0 0 0
58196 1 0 0 0 0
59197 1 1 0 0 0
60198 1 0 0 0 0
62199 1 1 0 0 0
63200 1 6 0 0 0
65201 1 6 0 0 0
66202 1 0 0 0 0
66203 1 0 0 0 0
67204 1 0 0 0 0
68205 1 6 0 0 0
69206 1 0 0 0 0
70207 1 6 0 0 0
71208 1 0 0 0 0
73209 1 6 0 0 0
74210 1 1 0 0 0
76211 1 1 0 0 0
77212 1 0 0 0 0
77213 1 0 0 0 0
78214 1 0 0 0 0
79215 1 1 0 0 0
80216 1 0 0 0 0
81217 1 6 0 0 0
82218 1 0 0 0 0
84219 1 6 0 0 0
85220 1 6 0 0 0
87221 1 6 0 0 0
88222 1 0 0 0 0
88223 1 0 0 0 0
89224 1 0 0 0 0
90225 1 1 0 0 0
91226 1 0 0 0 0
92227 1 1 0 0 0
93228 1 0 0 0 0
95229 1 1 0 0 0
96230 1 6 0 0 0
98231 1 1 0 0 0
99232 1 0 0 0 0
99233 1 0 0 0 0
100234 1 0 0 0 0
101235 1 6 0 0 0
102236 1 0 0 0 0
103237 1 6 0 0 0
104238 1 0 0 0 0
106239 1 6 0 0 0
107240 1 1 0 0 0
109241 1 1 0 0 0
110242 1 0 0 0 0
110243 1 0 0 0 0
111244 1 0 0 0 0
112245 1 1 0 0 0
113246 1 0 0 0 0
114247 1 1 0 0 0
115248 1 0 0 0 0
117249 1 6 0 0 0
118250 1 6 0 0 0
120251 1 0 0 0 0
120252 1 0 0 0 0
121253 1 6 0 0 0
123254 1 1 0 0 0
125255 1 6 0 0 0
126256 1 6 0 0 0
127257 1 0 0 0 0
128258 1 6 0 0 0
129259 1 0 0 0 0
130260 1 1 0 0 0
131261 1 0 0 0 0
132262 1 1 0 0 0
133263 1 0 0 0 0
134264 1 1 0 0 0
135265 1 0 0 0 0
137266 1 6 0 0 0
138267 1 0 0 0 0
138268 1 0 0 0 0
139269 1 0 0 0 0
140270 1 1 0 0 0
141271 1 0 0 0 0
142272 1 6 0 0 0
143273 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007550
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]2([H])OC([H])([H])[C@@]3([H])O[C@]([H])(O[C@@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])O[C@]2([H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H130O65/c79-1-14-27(91)41(105)54-67(119-14)118-13-26-39(103)40(104)53(117)66(131-26)132-55-42(106)28(92)15(2-80)120-68(55)134-57-44(108)30(94)17(4-82)122-70(57)136-59-46(110)32(96)19(6-84)124-72(59)138-61-48(112)34(98)21(8-86)126-74(61)140-63-50(114)36(100)23(10-88)128-76(63)142-65-52(116)38(102)25(12-90)130-78(65)143-64-51(115)37(101)24(11-89)129-77(64)141-62-49(113)35(99)22(9-87)127-75(62)139-60-47(111)33(97)20(7-85)125-73(60)137-58-45(109)31(95)18(5-83)123-71(58)135-56-43(107)29(93)16(3-81)121-69(56)133-54/h14-117H,1-13H2/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,47-,48-,49+,50-,51+,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+,71-,72+,73+,74+,75-,76-,77+,78-/m0/s1
> <INCHI_KEY>
LRNKYIRVFWDJMK-UHFFFAOYSA-N
> <FORMULA>
C78H130O65
> <MOLECULAR_WEIGHT>
2107.833
> <EXACT_MASS>
2106.686704486
> <JCHEM_ACCEPTOR_COUNT>
65
> <JCHEM_ATOM_COUNT>
273
> <JCHEM_AVERAGE_POLARIZABILITY>
193.72434644186797
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
39
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,4R,5S,6S,8S,10S,11S,12S,13S,15R,17R,18R,19R,20R,22R,24R,25S,26S,27S,29R,31S,32S,33S,34R,36S,38S,39S,40S,41S,43S,45S,46R,47S,48S,50R,52S,53R,54R,55R,57S,59R,60S,61R,62S,64R,66S,67R,68S,69S,71S,73R,74S,75R,76S,78S,80R,81S,82R,83S,85S,88R,89S,90R,91R)-6,13,20,27,34,41,48,55,62,69,76,83-dodecakis(hydroxymethyl)-2,7,9,14,16,21,23,28,30,35,37,42,44,49,51,56,58,63,65,70,72,77,79,84,86,92-hexacosaoxatetradecacyclo[86.3.1.0^{3,8}.0^{10,15}.0^{17,22}.0^{24,29}.0^{31,36}.0^{38,43}.0^{45,50}.0^{52,57}.0^{59,64}.0^{66,71}.0^{73,78}.0^{80,85}]dononacontane-4,5,11,12,18,19,25,26,32,33,39,40,46,47,53,54,60,61,67,68,74,75,81,82,89,90,91-heptacosol
> <JCHEM_LOGP>
-23.020863393666666
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.324474347099283
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932268720803929
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855134486650964
> <JCHEM_POLAR_SURFACE_AREA>
1028.9500000000007
> <JCHEM_REFRACTIVITY>
421.3728999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5S,6S,8S,10S,11S,12S,13S,15R,17R,18R,19R,20R,22R,24R,25S,26S,27S,29R,31S,32S,33S,34R,36S,38S,39S,40S,41S,43S,45S,46R,47S,48S,50R,52S,53R,54R,55R,57S,59R,60S,61R,62S,64R,66S,67R,68S,69S,71S,73R,74S,75R,76S,78S,80R,81S,82R,83S,85S,88R,89S,90R,91R)-6,13,20,27,34,41,48,55,62,69,76,83-dodecakis(hydroxymethyl)-2,7,9,14,16,21,23,28,30,35,37,42,44,49,51,56,58,63,65,70,72,77,79,84,86,92-hexacosaoxatetradecacyclo[86.3.1.0^{3,8}.0^{10,15}.0^{17,22}.0^{24,29}.0^{31,36}.0^{38,43}.0^{45,50}.0^{52,57}.0^{59,64}.0^{66,71}.0^{73,78}.0^{80,85}]dononacontane-4,5,11,12,18,19,25,26,32,33,39,40,46,47,53,54,60,61,67,68,74,75,81,82,89,90,91-heptacosol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007550 (Acetylated α-Cyclosophorotridecaose)
RDKit 3D
273286 0 0 0 0 0 0 0 0999 V2000
-4.5184 7.3103 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 6.6076 -4.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 5.1145 -4.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4707 4.5642 -3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 4.7238 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8020 3.7753 -1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8375 4.1290 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4299 2.8796 0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2742 3.3187 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 3.9866 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3580 4.2837 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4658 4.9528 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 5.2805 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2266 6.0964 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 4.8485 -0.9682 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6975 3.9882 -1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0168 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 1.2311 1.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7839 -0.2562 1.5883 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6252 -0.6004 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -0.6402 3.6335 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2797 -2.0110 4.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -2.5171 3.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 0.4681 4.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1132 0.1971 4.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 1.6559 3.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1412 1.9331 3.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -0.4501 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 -1.2635 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8090 -2.5606 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5060 -3.6785 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -3.7069 -1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5797 -4.7992 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 -4.4409 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -2.4193 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8216 -2.6453 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 -1.6133 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5277 -0.5197 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -2.6530 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -3.1611 -1.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8261 -4.3592 -1.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7893 -4.4075 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -4.2205 -3.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4441 -4.7461 -4.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -6.1072 -4.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.7206 -3.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6972 -2.5308 -4.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -2.1150 -2.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7008 -1.8201 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -4.2489 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -5.3958 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0912 -6.3391 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6431 -6.9567 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -7.8355 -0.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0786 -9.1550 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -10.0314 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -7.3162 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1774 -8.3614 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -6.1352 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4215 -5.2438 1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -5.6333 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -6.0938 0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -5.4362 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3835 -6.0301 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -7.2779 0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2770 -8.1557 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -9.3984 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -7.9549 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7846 -9.3381 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -7.5909 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0132 -8.2823 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.1037 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -3.2694 1.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0480 -2.5807 1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0338 -3.3603 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -3.3664 3.3438 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4551 -4.6337 3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 -4.6034 3.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -3.1400 3.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2395 -3.8625 4.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.7169 2.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1778 -3.2570 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.9296 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -2.5576 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 -1.4512 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7197 -1.4294 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 -2.5055 -2.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7198 -2.5821 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 -3.6744 -3.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -3.7408 -2.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5760 -4.2377 -2.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -3.4569 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7852 -4.6989 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -0.1862 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 0.7341 -1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6689 2.1162 -1.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4024 2.5040 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 2.4294 -2.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8647 3.8448 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 3.8284 -4.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 1.9931 -3.7479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2704 3.0687 -4.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 0.8215 -3.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5276 1.0907 -3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 2.3122 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 3.3512 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4461 4.0722 1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3730 5.0689 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 4.6253 2.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8309 4.2246 3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5882 5.3107 4.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1522 3.5698 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0821 4.0953 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1184 2.7400 0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6336 2.4219 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 4.4901 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 5.3175 0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2221 5.5874 1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4427 4.5010 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 4.7060 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 5.1128 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6498 4.1440 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 4.6316 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2421 5.2549 -1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 4.5055 -2.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7841 4.8615 -3.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2455 6.1454 -4.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.5816 -4.8732 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6912 5.1099 -6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 5.6474 0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9233 6.9302 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 5.3308 1.7789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6320 6.2785 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 5.5041 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3827 6.8525 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 5.9123 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 7.2156 2.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4581 7.6557 3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 6.8313 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 7.3253 2.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3871 8.7075 2.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 6.7020 0.8266 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6360 7.4688 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 7.8215 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 6.8995 -4.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 6.9013 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 4.7321 -4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 5.7170 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 4.8210 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 2.3754 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8937 3.3856 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9151 4.7815 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 3.2780 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2581 4.8138 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 5.7514 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 6.1401 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 5.7748 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4798 4.5255 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 1.4071 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -0.7876 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.4575 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -2.0440 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -2.7082 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -3.5055 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 0.8095 5.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 1.0341 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 2.5524 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 2.6445 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -0.7091 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -2.6618 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 -3.9777 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 -5.7427 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 -4.7847 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7905 -5.2449 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6074 -1.8766 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4685 -2.6868 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 -2.3127 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6417 -0.0097 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -3.4886 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -5.2354 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -4.7553 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -4.6502 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -4.1426 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -6.6289 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.2666 -4.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -3.3885 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -1.2389 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -1.8496 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -5.0531 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -7.0923 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -8.1642 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -9.6771 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -9.0108 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -10.7085 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 -7.0433 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -8.1022 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 -6.5036 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -5.7552 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -5.9430 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -5.8225 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -7.1480 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -8.2685 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -7.6835 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -9.2515 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -7.7969 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -9.8572 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -7.9496 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -7.7019 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.3947 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -1.7456 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 -2.5251 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 -4.6875 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -5.5520 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3939 -4.7799 4.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -2.1117 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -4.8275 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -4.7862 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -3.1392 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -3.0706 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 -1.5928 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -2.3393 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2591 -1.6643 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8830 -2.8305 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 -3.9498 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -4.5421 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6294 -5.2413 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -2.9134 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 -5.0619 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 0.3423 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8005 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 1.7978 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 4.2038 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.5148 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 4.1711 -5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.6618 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.6946 -4.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.1172 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0230 0.3195 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 4.0305 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 3.3155 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3201 5.5235 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8844 3.9292 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 3.4330 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3639 5.9570 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7740 2.8617 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7047 4.1114 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 1.7423 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1579 1.5824 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 4.8860 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 6.4738 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 3.7577 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 5.4665 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 6.0114 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 3.7608 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 3.4373 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 4.1818 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 6.1350 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 3.4789 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 5.2081 -6.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 5.6286 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 7.3854 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 4.3359 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5111 7.1728 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 4.8514 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 7.2914 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 7.8660 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 8.6871 4.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 7.6518 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 5.8985 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 6.9398 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 8.8394 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 6.7043 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 6.9732 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
8 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
19 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
30 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
41 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
52 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
63 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
76 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
74 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
85 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
98101 1 0
101102 1 0
101103 1 0
103104 1 0
96105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
109112 1 0
112113 1 0
112114 1 0
114115 1 0
107116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
126128 1 0
128129 1 0
123130 1 0
130131 1 0
130132 1 0
132133 1 0
132134 1 0
134135 1 0
118136 1 0
136137 1 0
137138 1 0
138139 1 0
137140 1 0
140141 1 0
140142 1 0
142143 1 0
128 3 1 0
125 5 1 0
15 7 1 0
26 18 1 0
37 29 1 0
48 40 1 0
59 51 1 0
70 62 1 0
81 73 1 0
92 84 1 0
103 95 1 0
114106 1 0
142117 1 0
134121 1 0
1144 1 0
2145 1 0
2146 1 0
3147 1 6
5148 1 1
7149 1 1
8150 1 6
10151 1 6
11152 1 0
11153 1 0
12154 1 0
13155 1 6
14156 1 0
15157 1 6
16158 1 0
18159 1 1
19160 1 1
21161 1 1
22162 1 0
22163 1 0
23164 1 0
24165 1 1
25166 1 0
26167 1 1
27168 1 0
29169 1 6
30170 1 6
32171 1 6
33172 1 0
33173 1 0
34174 1 0
35175 1 6
36176 1 0
37177 1 1
38178 1 0
40179 1 6
41180 1 1
43181 1 1
44182 1 0
44183 1 0
45184 1 0
46185 1 6
47186 1 0
48187 1 6
49188 1 0
51189 1 1
52190 1 1
54191 1 6
55192 1 0
55193 1 0
56194 1 0
57195 1 6
58196 1 0
59197 1 1
60198 1 0
62199 1 1
63200 1 6
65201 1 6
66202 1 0
66203 1 0
67204 1 0
68205 1 6
69206 1 0
70207 1 6
71208 1 0
73209 1 6
74210 1 1
76211 1 1
77212 1 0
77213 1 0
78214 1 0
79215 1 1
80216 1 0
81217 1 6
82218 1 0
84219 1 6
85220 1 6
87221 1 6
88222 1 0
88223 1 0
89224 1 0
90225 1 1
91226 1 0
92227 1 1
93228 1 0
95229 1 1
96230 1 6
98231 1 1
99232 1 0
99233 1 0
100234 1 0
101235 1 6
102236 1 0
103237 1 6
104238 1 0
106239 1 6
107240 1 1
109241 1 1
110242 1 0
110243 1 0
111244 1 0
112245 1 1
113246 1 0
114247 1 1
115248 1 0
117249 1 6
118250 1 6
120251 1 0
120252 1 0
121253 1 6
123254 1 1
125255 1 6
126256 1 6
127257 1 0
128258 1 6
129259 1 0
130260 1 1
131261 1 0
132262 1 1
133263 1 0
134264 1 1
135265 1 0
137266 1 6
138267 1 0
138268 1 0
139269 1 0
140270 1 1
141271 1 0
142272 1 6
143273 1 0
M END
PDB for NP0007550 (Acetylated α-Cyclosophorotridecaose)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 O UNK 0 -4.518 7.310 -3.485 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.314 6.608 -4.347 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.184 5.114 -4.284 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.471 4.564 -3.074 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.517 4.724 -2.097 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.802 3.775 -1.100 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.838 4.129 -0.278 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.430 2.880 0.362 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.274 3.319 1.381 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.355 3.987 0.842 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.358 4.284 1.942 0.00 0.00 C+0 HETATM 12 O UNK 0 -10.466 4.953 1.464 0.00 0.00 O+0 HETATM 13 C UNK 0 -7.938 5.281 0.139 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.227 6.096 1.007 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.967 4.848 -0.968 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.697 3.988 -1.790 0.00 0.00 O+0 HETATM 17 O UNK 0 -5.450 2.017 0.839 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.029 1.231 1.833 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.784 -0.256 1.588 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.625 -0.600 2.271 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.877 -0.640 3.634 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.280 -2.011 4.125 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.416 -2.517 3.554 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.753 0.468 4.115 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.113 0.197 4.069 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.504 1.656 3.185 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.141 1.933 3.088 0.00 0.00 O+0 HETATM 28 O UNK 0 -5.588 -0.450 0.242 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.428 -1.264 -0.429 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.809 -2.561 -0.901 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.506 -3.679 -0.431 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.766 -3.707 -1.013 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.580 -4.799 -0.307 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.640 -4.441 1.040 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.523 -2.419 -0.808 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.822 -2.645 -0.335 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.732 -1.613 0.239 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.528 -0.520 0.525 0.00 0.00 O+0 HETATM 39 O UNK 0 -4.442 -2.653 -0.578 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.695 -3.161 -1.611 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.826 -4.359 -1.199 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.789 -4.407 -2.162 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.349 -4.221 -3.422 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.444 -4.746 -4.519 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.203 -6.107 -4.371 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.538 -2.721 -3.688 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.697 -2.531 -4.458 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.845 -2.115 -2.310 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.701 -1.820 -1.609 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.333 -4.249 0.067 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.126 -5.396 0.777 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.091 -6.339 0.178 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.643 -6.957 -0.897 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.623 -7.835 -0.526 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.079 -9.155 0.024 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.106 -10.031 0.367 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.696 -7.316 0.355 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.177 -8.361 1.145 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.351 -6.135 1.210 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.422 -5.244 1.226 0.00 0.00 O+0 HETATM 61 O UNK 0 0.073 -5.633 -0.103 0.00 0.00 O+0 HETATM 62 C UNK 0 1.084 -6.094 0.747 0.00 0.00 C+0 HETATM 63 C UNK 0 2.421 -5.436 0.469 0.00 0.00 C+0 HETATM 64 O UNK 0 3.384 -6.030 1.268 0.00 0.00 O+0 HETATM 65 C UNK 0 3.750 -7.278 0.801 0.00 0.00 C+0 HETATM 66 C UNK 0 4.277 -8.156 1.932 0.00 0.00 C+0 HETATM 67 O UNK 0 4.626 -9.398 1.373 0.00 0.00 O+0 HETATM 68 C UNK 0 2.638 -7.955 0.036 0.00 0.00 C+0 HETATM 69 O UNK 0 2.785 -9.338 0.230 0.00 0.00 O+0 HETATM 70 C UNK 0 1.276 -7.591 0.587 0.00 0.00 C+0 HETATM 71 O UNK 0 1.013 -8.282 1.774 0.00 0.00 O+0 HETATM 72 O UNK 0 2.427 -4.104 0.374 0.00 0.00 O+0 HETATM 73 C UNK 0 2.688 -3.269 1.377 0.00 0.00 C+0 HETATM 74 C UNK 0 4.048 -2.581 1.375 0.00 0.00 C+0 HETATM 75 O UNK 0 5.034 -3.360 1.971 0.00 0.00 O+0 HETATM 76 C UNK 0 4.851 -3.366 3.344 0.00 0.00 C+0 HETATM 77 C UNK 0 5.455 -4.634 3.902 0.00 0.00 C+0 HETATM 78 O UNK 0 6.817 -4.603 3.566 0.00 0.00 O+0 HETATM 79 C UNK 0 3.447 -3.140 3.781 0.00 0.00 C+0 HETATM 80 O UNK 0 3.240 -3.862 4.980 0.00 0.00 O+0 HETATM 81 C UNK 0 2.430 -3.717 2.784 0.00 0.00 C+0 HETATM 82 O UNK 0 1.178 -3.257 3.261 0.00 0.00 O+0 HETATM 83 O UNK 0 4.383 -1.930 0.247 0.00 0.00 O+0 HETATM 84 C UNK 0 4.870 -2.558 -0.834 0.00 0.00 C+0 HETATM 85 C UNK 0 5.322 -1.451 -1.806 0.00 0.00 C+0 HETATM 86 O UNK 0 6.720 -1.429 -1.899 0.00 0.00 O+0 HETATM 87 C UNK 0 7.234 -2.506 -2.610 0.00 0.00 C+0 HETATM 88 C UNK 0 8.720 -2.582 -2.297 0.00 0.00 C+0 HETATM 89 O UNK 0 9.239 -3.674 -3.019 0.00 0.00 O+0 HETATM 90 C UNK 0 6.584 -3.741 -2.082 0.00 0.00 C+0 HETATM 91 O UNK 0 5.576 -4.238 -2.893 0.00 0.00 O+0 HETATM 92 C UNK 0 6.049 -3.457 -0.666 0.00 0.00 C+0 HETATM 93 O UNK 0 5.785 -4.699 -0.142 0.00 0.00 O+0 HETATM 94 O UNK 0 4.953 -0.186 -1.354 0.00 0.00 O+0 HETATM 95 C UNK 0 5.949 0.734 -1.679 0.00 0.00 C+0 HETATM 96 C UNK 0 5.669 2.116 -1.192 0.00 0.00 C+0 HETATM 97 O UNK 0 4.402 2.504 -1.601 0.00 0.00 O+0 HETATM 98 C UNK 0 4.222 2.429 -2.960 0.00 0.00 C+0 HETATM 99 C UNK 0 3.865 3.845 -3.434 0.00 0.00 C+0 HETATM 100 O UNK 0 3.671 3.828 -4.811 0.00 0.00 O+0 HETATM 101 C UNK 0 5.406 1.993 -3.748 0.00 0.00 C+0 HETATM 102 O UNK 0 6.270 3.069 -4.061 0.00 0.00 O+0 HETATM 103 C UNK 0 6.152 0.822 -3.184 0.00 0.00 C+0 HETATM 104 O UNK 0 7.528 1.091 -3.367 0.00 0.00 O+0 HETATM 105 O UNK 0 5.835 2.312 0.151 0.00 0.00 O+0 HETATM 106 C UNK 0 6.762 3.351 0.394 0.00 0.00 C+0 HETATM 107 C UNK 0 6.446 4.072 1.682 0.00 0.00 C+0 HETATM 108 O UNK 0 7.373 5.069 1.847 0.00 0.00 O+0 HETATM 109 C UNK 0 8.644 4.625 2.101 0.00 0.00 C+0 HETATM 110 C UNK 0 8.831 4.225 3.563 0.00 0.00 C+0 HETATM 111 O UNK 0 8.588 5.311 4.407 0.00 0.00 O+0 HETATM 112 C UNK 0 9.152 3.570 1.181 0.00 0.00 C+0 HETATM 113 O UNK 0 10.082 4.095 0.256 0.00 0.00 O+0 HETATM 114 C UNK 0 8.118 2.740 0.503 0.00 0.00 C+0 HETATM 115 O UNK 0 8.634 2.422 -0.776 0.00 0.00 O+0 HETATM 116 O UNK 0 5.147 4.490 1.786 0.00 0.00 O+0 HETATM 117 C UNK 0 4.710 5.317 0.784 0.00 0.00 C+0 HETATM 118 C UNK 0 3.222 5.587 1.062 0.00 0.00 C+0 HETATM 119 O UNK 0 2.443 4.501 0.756 0.00 0.00 O+0 HETATM 120 C UNK 0 1.687 4.706 -0.395 0.00 0.00 C+0 HETATM 121 C UNK 0 0.267 5.113 -0.077 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.650 4.144 -0.444 0.00 0.00 O+0 HETATM 123 C UNK 0 -1.942 4.632 -0.528 0.00 0.00 C+0 HETATM 124 O UNK 0 -2.242 5.255 -1.712 0.00 0.00 O+0 HETATM 125 C UNK 0 -3.116 4.505 -2.535 0.00 0.00 C+0 HETATM 126 C UNK 0 -2.784 4.862 -3.935 0.00 0.00 C+0 HETATM 127 O UNK 0 -2.245 6.145 -4.068 0.00 0.00 O+0 HETATM 128 C UNK 0 -3.903 4.582 -4.873 0.00 0.00 C+0 HETATM 129 O UNK 0 -3.691 5.110 -6.143 0.00 0.00 O+0 HETATM 130 C UNK 0 -2.232 5.647 0.584 0.00 0.00 C+0 HETATM 131 O UNK 0 -1.923 6.930 0.154 0.00 0.00 O+0 HETATM 132 C UNK 0 -1.365 5.331 1.779 0.00 0.00 C+0 HETATM 133 O UNK 0 -1.632 6.279 2.752 0.00 0.00 O+0 HETATM 134 C UNK 0 0.104 5.504 1.373 0.00 0.00 C+0 HETATM 135 O UNK 0 0.383 6.853 1.493 0.00 0.00 O+0 HETATM 136 O UNK 0 3.179 5.912 2.438 0.00 0.00 O+0 HETATM 137 C UNK 0 3.658 7.216 2.531 0.00 0.00 C+0 HETATM 138 C UNK 0 3.458 7.656 3.981 0.00 0.00 C+0 HETATM 139 O UNK 0 4.152 6.831 4.853 0.00 0.00 O+0 HETATM 140 C UNK 0 5.109 7.325 2.161 0.00 0.00 C+0 HETATM 141 O UNK 0 5.387 8.707 2.047 0.00 0.00 O+0 HETATM 142 C UNK 0 5.353 6.702 0.827 0.00 0.00 C+0 HETATM 143 O UNK 0 4.636 7.469 -0.119 0.00 0.00 O+0 HETATM 144 H UNK 0 -4.990 7.822 -2.801 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.369 6.899 -4.173 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.112 6.901 -5.418 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.990 4.732 -4.988 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.586 5.717 -1.578 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.495 4.821 0.546 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.052 2.375 -0.402 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.894 3.386 0.067 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.915 4.782 2.806 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.716 3.278 2.297 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.258 4.814 2.042 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.836 5.751 -0.264 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.624 6.140 1.910 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.659 5.775 -1.468 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.480 4.526 -2.109 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.144 1.407 1.888 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.621 -0.788 2.020 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.860 -0.458 4.110 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.386 -2.044 5.224 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.442 -2.708 3.869 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.391 -3.506 3.422 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.483 0.810 5.139 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.591 1.034 4.239 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.074 2.552 3.504 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.845 2.644 3.709 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.731 -0.709 -1.370 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.843 -2.662 -2.026 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.668 -3.978 -2.076 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.050 -5.743 -0.441 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.606 -4.785 -0.725 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.790 -5.245 1.622 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.607 -1.877 -1.756 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.469 -2.687 -1.074 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.615 -2.313 1.092 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.642 -0.010 -0.304 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.435 -3.489 -2.402 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.452 -5.235 -1.389 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.305 -4.755 -3.513 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.037 -4.650 -5.475 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.543 -4.143 -4.661 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.939 -6.629 -4.765 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.669 -2.267 -4.160 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.038 -3.389 -4.815 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.514 -1.239 -2.473 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.943 -1.850 -2.266 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.631 -5.053 1.740 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.896 -7.092 0.980 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.101 -8.164 -1.512 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.498 -9.677 -0.790 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.482 -9.011 0.926 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.270 -10.709 -0.354 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.585 -7.043 -0.292 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.305 -8.102 2.088 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.264 -6.504 2.275 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.272 -5.755 1.312 0.00 0.00 H+0 HETATM 199 H UNK 0 0.722 -5.943 1.783 0.00 0.00 H+0 HETATM 200 H UNK 0 2.678 -5.822 -0.572 0.00 0.00 H+0 HETATM 201 H UNK 0 4.589 -7.148 0.089 0.00 0.00 H+0 HETATM 202 H UNK 0 3.541 -8.268 2.739 0.00 0.00 H+0 HETATM 203 H UNK 0 5.232 -7.684 2.271 0.00 0.00 H+0 HETATM 204 H UNK 0 5.197 -9.252 0.595 0.00 0.00 H+0 HETATM 205 H UNK 0 2.722 -7.797 -1.056 0.00 0.00 H+0 HETATM 206 H UNK 0 2.247 -9.857 -0.421 0.00 0.00 H+0 HETATM 207 H UNK 0 0.544 -7.950 -0.162 0.00 0.00 H+0 HETATM 208 H UNK 0 0.935 -7.702 2.548 0.00 0.00 H+0 HETATM 209 H UNK 0 1.970 -2.395 1.222 0.00 0.00 H+0 HETATM 210 H UNK 0 3.904 -1.746 2.143 0.00 0.00 H+0 HETATM 211 H UNK 0 5.471 -2.525 3.751 0.00 0.00 H+0 HETATM 212 H UNK 0 5.401 -4.688 5.002 0.00 0.00 H+0 HETATM 213 H UNK 0 5.051 -5.552 3.412 0.00 0.00 H+0 HETATM 214 H UNK 0 7.394 -4.780 4.344 0.00 0.00 H+0 HETATM 215 H UNK 0 3.154 -2.112 3.986 0.00 0.00 H+0 HETATM 216 H UNK 0 3.334 -4.827 4.758 0.00 0.00 H+0 HETATM 217 H UNK 0 2.429 -4.786 2.966 0.00 0.00 H+0 HETATM 218 H UNK 0 1.171 -3.139 4.224 0.00 0.00 H+0 HETATM 219 H UNK 0 4.027 -3.071 -1.355 0.00 0.00 H+0 HETATM 220 H UNK 0 4.849 -1.593 -2.794 0.00 0.00 H+0 HETATM 221 H UNK 0 7.042 -2.339 -3.670 0.00 0.00 H+0 HETATM 222 H UNK 0 9.259 -1.664 -2.527 0.00 0.00 H+0 HETATM 223 H UNK 0 8.883 -2.830 -1.229 0.00 0.00 H+0 HETATM 224 H UNK 0 10.069 -3.950 -2.548 0.00 0.00 H+0 HETATM 225 H UNK 0 7.341 -4.542 -1.972 0.00 0.00 H+0 HETATM 226 H UNK 0 5.629 -5.241 -2.964 0.00 0.00 H+0 HETATM 227 H UNK 0 6.857 -2.913 -0.155 0.00 0.00 H+0 HETATM 228 H UNK 0 6.575 -5.062 0.300 0.00 0.00 H+0 HETATM 229 H UNK 0 6.892 0.342 -1.197 0.00 0.00 H+0 HETATM 230 H UNK 0 6.380 2.801 -1.744 0.00 0.00 H+0 HETATM 231 H UNK 0 3.358 1.798 -3.241 0.00 0.00 H+0 HETATM 232 H UNK 0 2.944 4.204 -2.973 0.00 0.00 H+0 HETATM 233 H UNK 0 4.733 4.515 -3.244 0.00 0.00 H+0 HETATM 234 H UNK 0 4.467 4.171 -5.305 0.00 0.00 H+0 HETATM 235 H UNK 0 5.021 1.662 -4.758 0.00 0.00 H+0 HETATM 236 H UNK 0 7.123 2.695 -4.375 0.00 0.00 H+0 HETATM 237 H UNK 0 5.955 -0.117 -3.699 0.00 0.00 H+0 HETATM 238 H UNK 0 8.023 0.320 -3.684 0.00 0.00 H+0 HETATM 239 H UNK 0 6.723 4.030 -0.479 0.00 0.00 H+0 HETATM 240 H UNK 0 6.608 3.316 2.501 0.00 0.00 H+0 HETATM 241 H UNK 0 9.320 5.524 1.972 0.00 0.00 H+0 HETATM 242 H UNK 0 9.884 3.929 3.736 0.00 0.00 H+0 HETATM 243 H UNK 0 8.116 3.433 3.868 0.00 0.00 H+0 HETATM 244 H UNK 0 9.364 5.957 4.355 0.00 0.00 H+0 HETATM 245 H UNK 0 9.774 2.862 1.806 0.00 0.00 H+0 HETATM 246 H UNK 0 9.705 4.111 -0.656 0.00 0.00 H+0 HETATM 247 H UNK 0 7.985 1.742 1.015 0.00 0.00 H+0 HETATM 248 H UNK 0 9.158 1.582 -0.746 0.00 0.00 H+0 HETATM 249 H UNK 0 4.847 4.886 -0.233 0.00 0.00 H+0 HETATM 250 H UNK 0 2.958 6.474 0.436 0.00 0.00 H+0 HETATM 251 H UNK 0 1.703 3.758 -0.969 0.00 0.00 H+0 HETATM 252 H UNK 0 2.216 5.466 -1.005 0.00 0.00 H+0 HETATM 253 H UNK 0 0.051 6.011 -0.691 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.617 3.761 -0.292 0.00 0.00 H+0 HETATM 255 H UNK 0 -2.822 3.437 -2.341 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.934 4.182 -4.255 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.300 6.135 -3.826 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.023 3.479 -4.953 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.750 5.208 -6.386 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.270 5.629 0.912 0.00 0.00 H+0 HETATM 261 H UNK 0 -2.678 7.385 -0.295 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.534 4.336 2.197 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.511 7.173 2.300 0.00 0.00 H+0 HETATM 264 H UNK 0 0.678 4.851 2.030 0.00 0.00 H+0 HETATM 265 H UNK 0 0.384 7.291 0.607 0.00 0.00 H+0 HETATM 266 H UNK 0 3.046 7.866 1.889 0.00 0.00 H+0 HETATM 267 H UNK 0 3.867 8.687 4.103 0.00 0.00 H+0 HETATM 268 H UNK 0 2.394 7.652 4.246 0.00 0.00 H+0 HETATM 269 H UNK 0 3.798 5.899 4.713 0.00 0.00 H+0 HETATM 270 H UNK 0 5.710 6.940 2.983 0.00 0.00 H+0 HETATM 271 H UNK 0 6.319 8.839 2.337 0.00 0.00 H+0 HETATM 272 H UNK 0 6.388 6.704 0.500 0.00 0.00 H+0 HETATM 273 H UNK 0 4.621 6.973 -0.970 0.00 0.00 H+0 CONECT 1 2 144 CONECT 2 1 3 145 146 CONECT 3 2 4 128 147 CONECT 4 3 5 CONECT 5 4 6 125 148 CONECT 6 5 7 CONECT 7 6 8 15 149 CONECT 8 7 9 17 150 CONECT 9 8 10 CONECT 10 9 11 13 151 CONECT 11 10 12 152 153 CONECT 12 11 154 CONECT 13 10 14 15 155 CONECT 14 13 156 CONECT 15 13 16 7 157 CONECT 16 15 158 CONECT 17 8 18 CONECT 18 17 19 26 159 CONECT 19 18 20 28 160 CONECT 20 19 21 CONECT 21 20 22 24 161 CONECT 22 21 23 162 163 CONECT 23 22 164 CONECT 24 21 25 26 165 CONECT 25 24 166 CONECT 26 24 27 18 167 CONECT 27 26 168 CONECT 28 19 29 CONECT 29 28 30 37 169 CONECT 30 29 31 39 170 CONECT 31 30 32 CONECT 32 31 33 35 171 CONECT 33 32 34 172 173 CONECT 34 33 174 CONECT 35 32 36 37 175 CONECT 36 35 176 CONECT 37 35 38 29 177 CONECT 38 37 178 CONECT 39 30 40 CONECT 40 39 41 48 179 CONECT 41 40 42 50 180 CONECT 42 41 43 CONECT 43 42 44 46 181 CONECT 44 43 45 182 183 CONECT 45 44 184 CONECT 46 43 47 48 185 CONECT 47 46 186 CONECT 48 46 49 40 187 CONECT 49 48 188 CONECT 50 41 51 CONECT 51 50 52 59 189 CONECT 52 51 53 61 190 CONECT 53 52 54 CONECT 54 53 55 57 191 CONECT 55 54 56 192 193 CONECT 56 55 194 CONECT 57 54 58 59 195 CONECT 58 57 196 CONECT 59 57 60 51 197 CONECT 60 59 198 CONECT 61 52 62 CONECT 62 61 63 70 199 CONECT 63 62 64 72 200 CONECT 64 63 65 CONECT 65 64 66 68 201 CONECT 66 65 67 202 203 CONECT 67 66 204 CONECT 68 65 69 70 205 CONECT 69 68 206 CONECT 70 68 71 62 207 CONECT 71 70 208 CONECT 72 63 73 CONECT 73 72 74 81 209 CONECT 74 73 75 83 210 CONECT 75 74 76 CONECT 76 75 77 79 211 CONECT 77 76 78 212 213 CONECT 78 77 214 CONECT 79 76 80 81 215 CONECT 80 79 216 CONECT 81 79 82 73 217 CONECT 82 81 218 CONECT 83 74 84 CONECT 84 83 85 92 219 CONECT 85 84 86 94 220 CONECT 86 85 87 CONECT 87 86 88 90 221 CONECT 88 87 89 222 223 CONECT 89 88 224 CONECT 90 87 91 92 225 CONECT 91 90 226 CONECT 92 90 93 84 227 CONECT 93 92 228 CONECT 94 85 95 CONECT 95 94 96 103 229 CONECT 96 95 97 105 230 CONECT 97 96 98 CONECT 98 97 99 101 231 CONECT 99 98 100 232 233 CONECT 100 99 234 CONECT 101 98 102 103 235 CONECT 102 101 236 CONECT 103 101 104 95 237 CONECT 104 103 238 CONECT 105 96 106 CONECT 106 105 107 114 239 CONECT 107 106 108 116 240 CONECT 108 107 109 CONECT 109 108 110 112 241 CONECT 110 109 111 242 243 CONECT 111 110 244 CONECT 112 109 113 114 245 CONECT 113 112 246 CONECT 114 112 115 106 247 CONECT 115 114 248 CONECT 116 107 117 CONECT 117 116 118 142 249 CONECT 118 117 119 136 250 CONECT 119 118 120 CONECT 120 119 121 251 252 CONECT 121 120 122 134 253 CONECT 122 121 123 CONECT 123 122 124 130 254 CONECT 124 123 125 CONECT 125 124 126 5 255 CONECT 126 125 127 128 256 CONECT 127 126 257 CONECT 128 126 129 3 258 CONECT 129 128 259 CONECT 130 123 131 132 260 CONECT 131 130 261 CONECT 132 130 133 134 262 CONECT 133 132 263 CONECT 134 132 135 121 264 CONECT 135 134 265 CONECT 136 118 137 CONECT 137 136 138 140 266 CONECT 138 137 139 267 268 CONECT 139 138 269 CONECT 140 137 141 142 270 CONECT 141 140 271 CONECT 142 140 143 117 272 CONECT 143 142 273 CONECT 144 1 CONECT 145 2 CONECT 146 2 CONECT 147 3 CONECT 148 5 CONECT 149 7 CONECT 150 8 CONECT 151 10 CONECT 152 11 CONECT 153 11 CONECT 154 12 CONECT 155 13 CONECT 156 14 CONECT 157 15 CONECT 158 16 CONECT 159 18 CONECT 160 19 CONECT 161 21 CONECT 162 22 CONECT 163 22 CONECT 164 23 CONECT 165 24 CONECT 166 25 CONECT 167 26 CONECT 168 27 CONECT 169 29 CONECT 170 30 CONECT 171 32 CONECT 172 33 CONECT 173 33 CONECT 174 34 CONECT 175 35 CONECT 176 36 CONECT 177 37 CONECT 178 38 CONECT 179 40 CONECT 180 41 CONECT 181 43 CONECT 182 44 CONECT 183 44 CONECT 184 45 CONECT 185 46 CONECT 186 47 CONECT 187 48 CONECT 188 49 CONECT 189 51 CONECT 190 52 CONECT 191 54 CONECT 192 55 CONECT 193 55 CONECT 194 56 CONECT 195 57 CONECT 196 58 CONECT 197 59 CONECT 198 60 CONECT 199 62 CONECT 200 63 CONECT 201 65 CONECT 202 66 CONECT 203 66 CONECT 204 67 CONECT 205 68 CONECT 206 69 CONECT 207 70 CONECT 208 71 CONECT 209 73 CONECT 210 74 CONECT 211 76 CONECT 212 77 CONECT 213 77 CONECT 214 78 CONECT 215 79 CONECT 216 80 CONECT 217 81 CONECT 218 82 CONECT 219 84 CONECT 220 85 CONECT 221 87 CONECT 222 88 CONECT 223 88 CONECT 224 89 CONECT 225 90 CONECT 226 91 CONECT 227 92 CONECT 228 93 CONECT 229 95 CONECT 230 96 CONECT 231 98 CONECT 232 99 CONECT 233 99 CONECT 234 100 CONECT 235 101 CONECT 236 102 CONECT 237 103 CONECT 238 104 CONECT 239 106 CONECT 240 107 CONECT 241 109 CONECT 242 110 CONECT 243 110 CONECT 244 111 CONECT 245 112 CONECT 246 113 CONECT 247 114 CONECT 248 115 CONECT 249 117 CONECT 250 118 CONECT 251 120 CONECT 252 120 CONECT 253 121 CONECT 254 123 CONECT 255 125 CONECT 256 126 CONECT 257 127 CONECT 258 128 CONECT 259 129 CONECT 260 130 CONECT 261 131 CONECT 262 132 CONECT 263 133 CONECT 264 134 CONECT 265 135 CONECT 266 137 CONECT 267 138 CONECT 268 138 CONECT 269 139 CONECT 270 140 CONECT 271 141 CONECT 272 142 CONECT 273 143 MASTER 0 0 0 0 0 0 0 0 273 0 572 0 END SMILES for NP0007550 (Acetylated α-Cyclosophorotridecaose)[H]OC([H])([H])[C@]1([H])O[C@]2([H])OC([H])([H])[C@@]3([H])O[C@]([H])(O[C@@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])O[C@@]4([H])[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])O[C@]2([H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H] INCHI for NP0007550 (Acetylated α-Cyclosophorotridecaose)InChI=1S/C78H130O65/c79-1-14-27(91)41(105)54-67(119-14)118-13-26-39(103)40(104)53(117)66(131-26)132-55-42(106)28(92)15(2-80)120-68(55)134-57-44(108)30(94)17(4-82)122-70(57)136-59-46(110)32(96)19(6-84)124-72(59)138-61-48(112)34(98)21(8-86)126-74(61)140-63-50(114)36(100)23(10-88)128-76(63)142-65-52(116)38(102)25(12-90)130-78(65)143-64-51(115)37(101)24(11-89)129-77(64)141-62-49(113)35(99)22(9-87)127-75(62)139-60-47(111)33(97)20(7-85)125-73(60)137-58-45(109)31(95)18(5-83)123-71(58)135-56-43(107)29(93)16(3-81)121-69(56)133-54/h14-117H,1-13H2/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,47-,48-,49+,50-,51+,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+,71-,72+,73+,74+,75-,76-,77+,78-/m0/s1 3D Structure for NP0007550 (Acetylated α-Cyclosophorotridecaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C78H130O65 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2107.8330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2106.68670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,4R,5S,6S,8S,10S,11S,12S,13S,15R,17R,18R,19R,20R,22R,24R,25S,26S,27S,29R,31S,32S,33S,34R,36S,38S,39S,40S,41S,43S,45S,46R,47S,48S,50R,52S,53R,54R,55R,57S,59R,60S,61R,62S,64R,66S,67R,68S,69S,71S,73R,74S,75R,76S,78S,80R,81S,82R,83S,85S,88R,89S,90R,91R)-6,13,20,27,34,41,48,55,62,69,76,83-dodecakis(hydroxymethyl)-2,7,9,14,16,21,23,28,30,35,37,42,44,49,51,56,58,63,65,70,72,77,79,84,86,92-hexacosaoxatetradecacyclo[86.3.1.0^{3,8}.0^{10,15}.0^{17,22}.0^{24,29}.0^{31,36}.0^{38,43}.0^{45,50}.0^{52,57}.0^{59,64}.0^{66,71}.0^{73,78}.0^{80,85}]dononacontane-4,5,11,12,18,19,25,26,32,33,39,40,46,47,53,54,60,61,67,68,74,75,81,82,89,90,91-heptacosol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,4R,5S,6S,8S,10S,11S,12S,13S,15R,17R,18R,19R,20R,22R,24R,25S,26S,27S,29R,31S,32S,33S,34R,36S,38S,39S,40S,41S,43S,45S,46R,47S,48S,50R,52S,53R,54R,55R,57S,59R,60S,61R,62S,64R,66S,67R,68S,69S,71S,73R,74S,75R,76S,78S,80R,81S,82R,83S,85S,88R,89S,90R,91R)-6,13,20,27,34,41,48,55,62,69,76,83-dodecakis(hydroxymethyl)-2,7,9,14,16,21,23,28,30,35,37,42,44,49,51,56,58,63,65,70,72,77,79,84,86,92-hexacosaoxatetradecacyclo[86.3.1.0^{3,8}.0^{10,15}.0^{17,22}.0^{24,29}.0^{31,36}.0^{38,43}.0^{45,50}.0^{52,57}.0^{59,64}.0^{66,71}.0^{73,78}.0^{80,85}]dononacontane-4,5,11,12,18,19,25,26,32,33,39,40,46,47,53,54,60,61,67,68,74,75,81,82,89,90,91-heptacosol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OCC1OC2OCC3OC(OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC4C(O)C(O)C(CO)OC4OC2C(O)C1O)C(O)C(O)C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H130O65/c79-1-14-27(91)41(105)54-67(119-14)118-13-26-39(103)40(104)53(117)66(131-26)132-55-42(106)28(92)15(2-80)120-68(55)134-57-44(108)30(94)17(4-82)122-70(57)136-59-46(110)32(96)19(6-84)124-72(59)138-61-48(112)34(98)21(8-86)126-74(61)140-63-50(114)36(100)23(10-88)128-76(63)142-65-52(116)38(102)25(12-90)130-78(65)143-64-51(115)37(101)24(11-89)129-77(64)141-62-49(113)35(99)22(9-87)127-75(62)139-60-47(111)33(97)20(7-85)125-73(60)137-58-45(109)31(95)18(5-83)123-71(58)135-56-43(107)29(93)16(3-81)121-69(56)133-54/h14-117H,1-13H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LRNKYIRVFWDJMK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018846 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444402 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588356 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
