Showing NP-Card for Chrysospermin D (NP0022299)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:30:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022299 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chrysospermin D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chrysospermin D is found in Apiocrea chrysosperma, Apiocrea chrysosperma Ap101 and Hypomyces chrysospermus. It was first documented in 1995 (PMID: 7592066). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-2-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-N-[({1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022299 (Chrysospermin D)
Mrv1652307042108063D
281284 0 0 0 0 999 V2000
-13.1707 -0.0969 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9369 -0.5228 -1.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2842 1.2715 -0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0700 -0.6415 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3357 1.4075 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 2.2818 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 1.7515 1.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.2685 0.5387 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.1114 0.4963 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.3554 1.1411 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1737 6.2099 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
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135280 1 0 0 0 0
136281 1 0 0 0 0
M END
3D MOL for NP0022299 (Chrysospermin D)
RDKit 3D
281284 0 0 0 0 0 0 0 0999 V2000
-13.1707 -0.0969 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1404 0.0373 1.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.4075 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 2.2818 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 1.7515 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.4189 0.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
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7.4124 -1.6080 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.9910 -3.5986 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2291 -4.3166 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2685 0.5387 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.2171 0.7561 -2.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.1225 1.6865 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7593 0.7391 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 0.3338 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -3.6959 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -3.4608 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -4.0640 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -1.6585 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 -0.0857 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -1.1517 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -2.5541 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 -2.7567 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -2.6004 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -3.0576 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -2.0682 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 -2.2002 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -0.6461 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -0.3995 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 2.0575 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 2.5060 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3314 1.0037 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0593 -0.8335 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6056 -2.4584 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -2.6109 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -4.3908 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 -3.5286 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3241 -3.6368 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4225 -2.5446 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4665 -0.7222 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0398 -0.3969 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4341 1.9445 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2085 2.3798 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5839 0.6395 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2101 -0.7781 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9921 -0.9552 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9124 -1.3287 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8405 2.7664 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1993 1.5538 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0875 1.4999 -4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9405 -1.0588 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 0.3434 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4182 -0.3743 4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6525 1.2809 3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2706 -1.9038 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3921 -2.4627 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9967 -3.6003 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -2.1443 4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2641 -2.4742 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5587 -0.6130 3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6551 0.0724 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5096 -1.3941 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7946 -1.5274 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7677 0.4797 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2885 1.2806 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8098 1.5638 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7913 -2.5378 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9309 -3.5812 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3061 -3.3145 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9740 -4.4681 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4179 -5.2555 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4908 -2.3531 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4031 1.0549 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0784 0.1934 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0188 1.4630 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8374 -1.1776 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6670 -1.7094 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9540 -0.0779 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1354 -0.0366 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9965 1.6947 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2472 1.5703 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4925 3.2840 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8378 3.7348 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1126 3.5197 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6374 1.7960 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9014 0.1994 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5871 0.4463 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5787 4.1880 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4393 6.3607 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7421 6.8854 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0842 6.2408 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1407 0.1505 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3850 3.8927 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5766 2.8141 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1774 2.3618 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1782 3.7028 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9274 3.8467 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8757 2.6266 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6844 0.4638 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1738 -2.0265 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9143 -2.3408 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2793 -1.7746 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0940 -0.3795 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6800 0.7051 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4386 -1.0868 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9298 1.9806 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1150 2.1382 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8821 3.1263 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5277 2.9666 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2934 4.9947 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.3911 5.1515 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.9088 4.4845 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.1057 3.3039 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6313 -0.3556 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.6338 -1.5276 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5853 -2.5577 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5616 -3.7971 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4728 -3.3932 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.6770 -3.2998 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0884 -2.3914 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.3673 -1.8042 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.6680 0.4067 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.9015 2.3148 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.7717 3.0331 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0960 1.5462 3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.4810 -0.4631 2.2124 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
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
15 13 1 1
15 16 1 0
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15 18 1 0
18 19 1 0
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19 21 1 0
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24 25 2 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
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31 29 1 1
31 32 1 0
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34 35 1 0
35 36 2 0
37 35 1 6
37 38 1 0
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43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
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49 50 1 0
50 51 1 0
50 52 2 0
47 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
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58 60 1 0
56 61 1 0
61 62 1 0
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64 62 1 6
64 65 1 0
64 66 1 0
66 67 1 0
64 68 1 0
68 69 1 0
69 70 2 0
71 69 1 1
71 72 1 0
71 73 1 0
71 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
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83 81 1 1
83 84 1 0
83 85 1 0
83 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 2 0
92 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
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3101 1 1
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101103 1 0
103104 1 0
104105 1 0
104106 1 0
104107 1 6
107108 2 0
107109 1 0
109110 1 0
110111 1 0
110112 1 0
110113 1 6
113114 2 0
113115 1 0
115116 1 0
116117 1 0
117118 1 0
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119120 1 0
119121 2 0
116122 1 0
122123 2 0
122124 1 0
124125 1 0
125126 1 0
126127 1 0
125128 1 0
128129 1 0
129130 2 0
130131 1 0
131132 1 0
132133 2 0
133134 1 0
134135 2 0
135136 1 0
136137 2 0
12 8 1 0
96 91 1 0
137129 1 0
137132 1 0
1138 1 0
1139 1 0
1140 1 0
2141 1 0
2142 1 0
4143 1 0
4144 1 0
4145 1 0
5146 1 0
8147 1 6
9148 1 0
9149 1 0
10150 1 0
10151 1 0
11152 1 0
11153 1 0
16154 1 0
16155 1 0
16156 1 0
17157 1 0
17158 1 0
17159 1 0
18160 1 0
21161 1 1
22162 1 0
22163 1 0
22164 1 0
23165 1 0
26166 1 6
27167 1 0
27168 1 0
27169 1 0
28170 1 0
32171 1 0
32172 1 0
32173 1 0
33174 1 0
33175 1 0
33176 1 0
34177 1 0
38178 1 0
38179 1 0
38180 1 0
39181 1 0
39182 1 0
39183 1 0
40184 1 0
43185 1 0
43186 1 0
44187 1 0
47188 1 6
48189 1 0
48190 1 0
49191 1 0
49192 1 0
51193 1 0
51194 1 0
53195 1 0
56196 1 6
57197 1 0
57198 1 0
58199 1 1
59200 1 0
59201 1 0
59202 1 0
60203 1 0
60204 1 0
60205 1 0
61206 1 0
65207 1 0
65208 1 0
65209 1 0
66210 1 0
66211 1 0
67212 1 0
67213 1 0
67214 1 0
68215 1 0
72216 1 0
72217 1 0
72218 1 0
73219 1 0
73220 1 0
73221 1 0
74222 1 0
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78224 1 0
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80227 1 0
84228 1 0
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84230 1 0
85231 1 0
85232 1 0
85233 1 0
86234 1 0
89235 1 1
90236 1 0
90237 1 0
92238 1 0
93239 1 0
94240 1 0
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103247 1 0
105248 1 0
105249 1 0
105250 1 0
106251 1 0
106252 1 0
106253 1 0
109254 1 0
111255 1 0
111256 1 0
111257 1 0
112258 1 0
112259 1 0
112260 1 0
115261 1 0
116262 1 1
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118265 1 0
118266 1 0
120267 1 0
120268 1 0
124269 1 0
125270 1 6
126271 1 0
126272 1 0
127273 1 0
128274 1 0
128275 1 0
130276 1 0
131277 1 0
133278 1 0
134279 1 0
135280 1 0
136281 1 0
M END
3D SDF for NP0022299 (Chrysospermin D)
Mrv1652307042108063D
281284 0 0 0 0 999 V2000
-13.1707 -0.0969 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9369 -0.5228 -1.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0846 -0.6381 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1123 -1.6312 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7200 -0.8133 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1607 -1.9606 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7910 -2.9532 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7237 -1.7738 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0740 -2.9417 -1.4216 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0886 -3.3666 -0.3307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5454 -2.5552 0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9534 -1.2821 0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 0.0008 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5217 0.1409 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 1.2715 -0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9522 2.5304 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 1.1166 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 1.3543 0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 0.3631 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 -0.4889 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 0.3035 1.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4159 -0.0276 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 0.4873 1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 1.4099 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 2.1547 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 1.2727 -1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4468 0.7641 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 0.0738 -0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -1.3329 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -1.9313 -1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -1.9204 -0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5802 -3.3690 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -1.1113 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -1.7682 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.6415 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 0.4971 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.9578 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2610 -2.3226 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -1.5717 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 0.0373 1.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.4075 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 2.2818 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 1.7515 1.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3678 0.4189 0.9924 N 0 0 2 0 0 0 0 0 0 0 0 0
6.9156 -0.8007 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4124 -1.6080 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -1.0282 -0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5020 -2.4425 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9910 -3.5986 -0.1743 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2291 -4.3166 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0863 -3.4204 1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 -5.4826 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -0.3082 -1.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8164 0.7190 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9518 1.8032 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2685 0.5387 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8599 1.4957 -2.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2171 0.7561 -2.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0407 -0.5740 -3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1225 1.6865 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7768 0.0311 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1114 0.4963 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9620 1.7407 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6448 -0.4063 2.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1523 0.3153 3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3021 -1.8073 2.4365 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2506 -2.4795 3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0997 -0.4107 2.4334 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 -0.1687 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8153 0.2420 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9385 -0.3938 0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5602 -0.7909 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7773 0.7487 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 -1.7470 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7395 -1.9381 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4716 -0.9995 1.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5020 -3.1725 0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8237 -3.9541 1.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8022 -4.9248 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6342 -2.3058 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2646 -1.4516 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1306 -1.6428 -1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0444 -0.3296 -1.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2766 0.6075 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2179 -0.9049 -2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5961 0.5439 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5047 1.9006 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8056 2.7626 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6654 2.3931 0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7267 2.1843 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0806 2.1348 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0424 2.9717 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3037 2.8294 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6358 1.9079 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6834 0.9505 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3554 1.1411 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6176 3.7679 0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5923 4.7503 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1737 6.2099 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8102 4.6262 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5789 0.7739 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9270 1.7056 -0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 1.0319 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.4949 2.2217 0.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1395 2.7818 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0768 3.1880 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7964 1.4728 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1137 1.7696 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2872 0.5944 0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0022299
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NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@](C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C92H144N22O23/c1-24-91(22,113-80(134)88(16,17)108-73(127)62(48-116)104-76(130)84(8,9)107-72(126)61(99-52(7)117)43-53-32-27-26-28-33-53)81(135)103-60(42-49(3)4)71(125)101-58(37-39-64(93)118)69(123)96-46-66(120)105-87(14,15)78(132)110-85(10,11)75(129)98-50(5)67(121)97-51(6)68(122)106-90(20,21)83(137)114-41-31-36-63(114)74(128)109-92(23,25-2)82(136)112-89(18,19)79(133)111-86(12,13)77(131)102-59(38-40-65(94)119)70(124)100-55(47-115)44-54-45-95-57-35-30-29-34-56(54)57/h26-30,32-35,45,49-51,55,58-63,95,115-116H,24-25,31,36-44,46-48H2,1-23H3,(H2,93,118)(H2,94,119)(H,96,123)(H,97,121)(H,98,129)(H,99,117)(H,100,124)(H,101,125)(H,102,131)(H,103,135)(H,104,130)(H,105,120)(H,106,122)(H,107,126)(H,108,127)(H,109,128)(H,110,132)(H,111,133)(H,112,136)(H,113,134)/t50-,51-,55+,58-,59-,60+,61+,62-,63-,91+,92+/m0/s1
> <INCHI_KEY>
YJJDNQCDOHQFFZ-UHFFFAOYSA-N
> <FORMULA>
C92H144N22O23
> <MOLECULAR_WEIGHT>
1926.295
> <EXACT_MASS>
1925.077468985
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
281
> <JCHEM_AVERAGE_POLARIZABILITY>
208.9871811642737
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[({1-[(1-{[(1S)-1-{[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido]pentanediamide
> <JCHEM_LOGP>
-4.795213821666662
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.697504558343004
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.325667180608116
> <JCHEM_POLAR_SURFACE_AREA>
686.5399999999998
> <JCHEM_REFRACTIVITY>
496.85680000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[({1-[(1-{[(1S)-1-{[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022299 (Chrysospermin D)
RDKit 3D
281284 0 0 0 0 0 0 0 0999 V2000
-13.1707 -0.0969 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9369 -0.5228 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0846 -0.6381 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1123 -1.6312 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7200 -0.8133 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1607 -1.9606 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7910 -2.9532 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7237 -1.7738 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0740 -2.9417 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0886 -3.3666 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5454 -2.5552 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9534 -1.2821 0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 0.0008 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5217 0.1409 2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 1.2715 -0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9522 2.5304 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 1.1166 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 1.3543 0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 0.3631 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 -0.4889 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 0.3035 1.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4159 -0.0276 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 0.4873 1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 1.4099 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 2.1547 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 1.2727 -1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4468 0.7641 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 0.0738 -0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -1.3329 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -1.9313 -1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -1.9204 -0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5802 -3.3690 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -1.1113 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -1.7682 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.6415 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 0.4971 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.9578 1.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2610 -2.3226 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -1.5717 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 0.0373 1.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.4075 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 2.2818 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 1.7515 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.4189 0.9924 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 -0.8007 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4124 -1.6080 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -1.0282 -0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5020 -2.4425 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9910 -3.5986 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2291 -4.3166 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0863 -3.4204 1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 -5.4826 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -0.3082 -1.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8164 0.7190 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9518 1.8032 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2685 0.5387 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8599 1.4957 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2171 0.7561 -2.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0407 -0.5740 -3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1225 1.6865 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7768 0.0311 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1114 0.4963 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9620 1.7407 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6448 -0.4063 2.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1523 0.3153 3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3021 -1.8073 2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2506 -2.4795 3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0997 -0.4107 2.4334 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 -0.1687 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8153 0.2420 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9385 -0.3938 0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5602 -0.7909 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7773 0.7487 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 -1.7470 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7395 -1.9381 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4716 -0.9995 1.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5020 -3.1725 0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8237 -3.9541 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8022 -4.9248 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6342 -2.3058 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2646 -1.4516 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1306 -1.6428 -1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0444 -0.3296 -1.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2766 0.6075 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2179 -0.9049 -2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5961 0.5439 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5047 1.9006 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8056 2.7626 -0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6654 2.3931 0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7267 2.1843 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0806 2.1348 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0424 2.9717 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3037 2.8294 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6358 1.9079 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6834 0.9505 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3554 1.1411 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6176 3.7679 0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5923 4.7503 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1737 6.2099 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8102 4.6262 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5789 0.7739 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9270 1.7056 -0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 1.0319 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.4949 2.2217 0.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1395 2.7818 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0768 3.1880 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7964 1.4728 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1137 1.7696 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2872 0.5944 0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.4444 -0.2376 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.1747 -1.6259 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0182 -0.2491 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3667 0.4574 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5234 0.0556 -1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1850 1.5891 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.1732 2.0068 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.0547 3.1236 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.1038 4.5315 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4088 4.5866 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.5567 4.1092 -0.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.3594 5.0270 1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.6001 0.7352 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7031 0.7292 -2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.8141 -0.4376 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.2319 -1.6902 -0.9164 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.1987 -2.7894 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3013 -2.6715 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-22.3972 -2.2696 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.4532 -1.2876 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.3265 -1.1399 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.9837 -0.0597 -1.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
-24.7245 0.5472 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.1451 1.7340 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.5198 2.0565 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.5294 1.2919 2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.2795 0.1736 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.7353 -0.2585 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9343 0.3508 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9763 0.7181 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6381 -0.9011 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1785 0.3439 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4813 -1.4306 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7856 -2.6382 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9272 -1.4446 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7697 -1.7014 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0731 -0.1386 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7716 -0.9141 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5361 -2.6363 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8503 -3.7244 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 -3.0261 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1685 -4.4449 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 -2.9668 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 -2.2986 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2440 3.0386 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8992 3.3029 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8948 2.4917 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 1.3412 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8604 0.0945 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4721 1.8585 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8733 2.1423 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 -1.0851 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -0.7866 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 0.6819 3.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -0.8401 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 0.0284 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7593 0.7391 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 0.3338 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -3.6959 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -3.4608 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -4.0640 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -1.6585 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 -0.0857 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -1.1517 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -2.5541 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 -2.7567 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -2.6004 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -3.0576 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -2.0682 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 -2.2002 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -0.6461 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -0.3995 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 2.0575 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 2.5060 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3314 1.0037 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0593 -0.8335 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6056 -2.4584 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -2.6109 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -4.3908 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 -3.5286 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3241 -3.6368 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4225 -2.5446 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4665 -0.7222 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0398 -0.3969 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4341 1.9445 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2085 2.3798 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5839 0.6395 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2101 -0.7781 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9921 -0.9552 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9124 -1.3287 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8405 2.7664 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1993 1.5538 -2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0875 1.4999 -4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6525 1.2809 3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.2472 1.5703 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4925 3.2840 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8378 3.7348 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1126 3.5197 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6374 1.7960 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9014 0.1994 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5871 0.4463 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5787 4.1880 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4393 6.3607 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7421 6.8854 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
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-22.4810 -0.4631 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
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136281 1 0
M END
PDB for NP0022299 (Chrysospermin D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -13.171 -0.097 -2.330 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.937 -0.523 -1.780 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.085 -0.638 -0.063 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.112 -1.631 -0.005 0.00 0.00 C+0 HETATM 5 N UNK 0 -10.720 -0.813 0.041 0.00 0.00 N+0 HETATM 6 C UNK 0 -10.161 -1.961 -0.602 0.00 0.00 C+0 HETATM 7 O UNK 0 -10.791 -2.953 -0.994 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.724 -1.774 -0.832 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.074 -2.942 -1.422 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.089 -3.367 -0.331 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.545 -2.555 0.921 0.00 0.00 C+0 HETATM 12 N UNK 0 -7.953 -1.282 0.220 0.00 0.00 N+0 HETATM 13 C UNK 0 -7.674 0.001 0.654 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.522 0.141 2.009 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.284 1.272 -0.048 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.952 2.530 0.358 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.114 1.117 -1.465 0.00 0.00 C+0 HETATM 18 N UNK 0 -5.973 1.354 0.786 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.069 0.363 0.587 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.034 -0.489 -0.301 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.883 0.304 1.650 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.416 -0.028 2.967 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.714 0.487 1.013 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.728 1.410 -0.153 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.611 2.155 -0.411 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.527 1.273 -1.035 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.447 0.764 -2.393 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.877 0.074 -0.839 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.870 -1.333 -0.953 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.950 -1.931 -1.204 0.00 0.00 O+0 HETATM 31 C UNK 0 0.404 -1.920 -0.833 0.00 0.00 C+0 HETATM 32 C UNK 0 0.580 -3.369 -1.326 0.00 0.00 C+0 HETATM 33 C UNK 0 1.112 -1.111 -2.087 0.00 0.00 C+0 HETATM 34 N UNK 0 1.327 -1.768 0.196 0.00 0.00 N+0 HETATM 35 C UNK 0 2.070 -0.642 0.392 0.00 0.00 C+0 HETATM 36 O UNK 0 2.131 0.497 -0.008 0.00 0.00 O+0 HETATM 37 C UNK 0 3.276 -0.958 1.375 0.00 0.00 C+0 HETATM 38 C UNK 0 3.261 -2.323 1.845 0.00 0.00 C+0 HETATM 39 C UNK 0 3.939 -1.572 -0.270 0.00 0.00 C+0 HETATM 40 N UNK 0 4.140 0.037 1.400 0.00 0.00 N+0 HETATM 41 C UNK 0 4.336 1.408 1.488 0.00 0.00 C+0 HETATM 42 O UNK 0 3.447 2.282 1.647 0.00 0.00 O+0 HETATM 43 C UNK 0 5.767 1.752 1.218 0.00 0.00 C+0 HETATM 44 N UNK 0 6.368 0.419 0.992 0.00 0.00 N+0 HETATM 45 C UNK 0 6.916 -0.801 0.803 0.00 0.00 C+0 HETATM 46 O UNK 0 7.412 -1.608 1.578 0.00 0.00 O+0 HETATM 47 C UNK 0 6.930 -1.028 -0.785 0.00 0.00 C+0 HETATM 48 C UNK 0 7.502 -2.442 -0.880 0.00 0.00 C+0 HETATM 49 C UNK 0 6.991 -3.599 -0.174 0.00 0.00 C+0 HETATM 50 C UNK 0 8.229 -4.317 0.427 0.00 0.00 C+0 HETATM 51 N UNK 0 9.086 -3.420 1.135 0.00 0.00 N+0 HETATM 52 O UNK 0 8.560 -5.483 0.373 0.00 0.00 O+0 HETATM 53 N UNK 0 8.129 -0.308 -1.149 0.00 0.00 N+0 HETATM 54 C UNK 0 8.816 0.719 -0.741 0.00 0.00 C+0 HETATM 55 O UNK 0 8.952 1.803 -0.017 0.00 0.00 O+0 HETATM 56 C UNK 0 10.268 0.539 -1.298 0.00 0.00 C+0 HETATM 57 C UNK 0 10.860 1.496 -2.126 0.00 0.00 C+0 HETATM 58 C UNK 0 12.217 0.756 -2.470 0.00 0.00 C+0 HETATM 59 C UNK 0 12.041 -0.574 -3.039 0.00 0.00 C+0 HETATM 60 C UNK 0 13.123 1.687 -3.154 0.00 0.00 C+0 HETATM 61 N UNK 0 10.777 0.031 -0.075 0.00 0.00 N+0 HETATM 62 C UNK 0 11.111 0.496 1.211 0.00 0.00 C+0 HETATM 63 O UNK 0 10.962 1.741 1.404 0.00 0.00 O+0 HETATM 64 C UNK 0 11.645 -0.406 2.214 0.00 0.00 C+0 HETATM 65 C UNK 0 11.152 0.315 3.570 0.00 0.00 C+0 HETATM 66 C UNK 0 11.302 -1.807 2.437 0.00 0.00 C+0 HETATM 67 C UNK 0 12.251 -2.479 3.470 0.00 0.00 C+0 HETATM 68 N UNK 0 13.100 -0.411 2.433 0.00 0.00 N+0 HETATM 69 C UNK 0 13.664 -0.169 1.113 0.00 0.00 C+0 HETATM 70 O UNK 0 12.815 0.242 0.293 0.00 0.00 O+0 HETATM 71 C UNK 0 14.938 -0.394 0.761 0.00 0.00 C+0 HETATM 72 C UNK 0 14.560 -0.791 -0.962 0.00 0.00 C+0 HETATM 73 C UNK 0 15.777 0.749 0.442 0.00 0.00 C+0 HETATM 74 N UNK 0 15.456 -1.747 0.769 0.00 0.00 N+0 HETATM 75 C UNK 0 16.739 -1.938 1.046 0.00 0.00 C+0 HETATM 76 O UNK 0 17.472 -1.000 1.616 0.00 0.00 O+0 HETATM 77 C UNK 0 17.502 -3.172 0.602 0.00 0.00 C+0 HETATM 78 C UNK 0 17.824 -3.954 1.753 0.00 0.00 C+0 HETATM 79 O UNK 0 18.802 -4.925 1.392 0.00 0.00 O+0 HETATM 80 N UNK 0 18.634 -2.306 0.068 0.00 0.00 N+0 HETATM 81 C UNK 0 18.265 -1.452 -1.004 0.00 0.00 C+0 HETATM 82 O UNK 0 17.131 -1.643 -1.571 0.00 0.00 O+0 HETATM 83 C UNK 0 19.044 -0.330 -1.505 0.00 0.00 C+0 HETATM 84 C UNK 0 18.277 0.608 -2.435 0.00 0.00 C+0 HETATM 85 C UNK 0 20.218 -0.905 -2.313 0.00 0.00 C+0 HETATM 86 N UNK 0 19.596 0.544 -0.514 0.00 0.00 N+0 HETATM 87 C UNK 0 19.505 1.901 -0.303 0.00 0.00 C+0 HETATM 88 O UNK 0 18.806 2.763 -0.775 0.00 0.00 O+0 HETATM 89 C UNK 0 20.665 2.393 0.711 0.00 0.00 C+0 HETATM 90 C UNK 0 21.727 2.184 -0.605 0.00 0.00 C+0 HETATM 91 C UNK 0 23.081 2.135 -0.196 0.00 0.00 C+0 HETATM 92 C UNK 0 24.042 2.972 -0.695 0.00 0.00 C+0 HETATM 93 C UNK 0 25.304 2.829 -0.186 0.00 0.00 C+0 HETATM 94 C UNK 0 25.636 1.908 0.715 0.00 0.00 C+0 HETATM 95 C UNK 0 24.683 0.951 1.237 0.00 0.00 C+0 HETATM 96 C UNK 0 23.355 1.141 0.699 0.00 0.00 C+0 HETATM 97 N UNK 0 20.618 3.768 0.709 0.00 0.00 N+0 HETATM 98 C UNK 0 21.592 4.750 0.748 0.00 0.00 C+0 HETATM 99 C UNK 0 21.174 6.210 0.506 0.00 0.00 C+0 HETATM 100 O UNK 0 22.810 4.626 0.975 0.00 0.00 O+0 HETATM 101 C UNK 0 -12.579 0.774 0.002 0.00 0.00 C+0 HETATM 102 O UNK 0 -11.927 1.706 -0.556 0.00 0.00 O+0 HETATM 103 N UNK 0 -13.764 1.032 0.692 0.00 0.00 N+0 HETATM 104 C UNK 0 -14.495 2.222 0.703 0.00 0.00 C+0 HETATM 105 C UNK 0 -15.139 2.782 1.893 0.00 0.00 C+0 HETATM 106 C UNK 0 -14.077 3.188 -0.336 0.00 0.00 C+0 HETATM 107 C UNK 0 -15.796 1.473 0.036 0.00 0.00 C+0 HETATM 108 O UNK 0 -16.114 1.770 -1.074 0.00 0.00 O+0 HETATM 109 N UNK 0 -16.287 0.594 0.973 0.00 0.00 N+0 HETATM 110 C UNK 0 -17.444 -0.238 0.922 0.00 0.00 C+0 HETATM 111 C UNK 0 -17.175 -1.626 0.481 0.00 0.00 C+0 HETATM 112 C UNK 0 -18.018 -0.249 2.344 0.00 0.00 C+0 HETATM 113 C UNK 0 -18.367 0.457 -0.015 0.00 0.00 C+0 HETATM 114 O UNK 0 -18.523 0.056 -1.165 0.00 0.00 O+0 HETATM 115 N UNK 0 -19.185 1.589 0.443 0.00 0.00 N+0 HETATM 116 C UNK 0 -20.173 2.007 -0.463 0.00 0.00 C+0 HETATM 117 C UNK 0 -20.055 3.124 -1.347 0.00 0.00 C+0 HETATM 118 C UNK 0 -20.104 4.532 -0.871 0.00 0.00 C+0 HETATM 119 C UNK 0 -21.409 4.587 -0.076 0.00 0.00 C+0 HETATM 120 N UNK 0 -22.557 4.109 -0.752 0.00 0.00 N+0 HETATM 121 O UNK 0 -21.359 5.027 1.085 0.00 0.00 O+0 HETATM 122 C UNK 0 -20.600 0.735 -1.212 0.00 0.00 C+0 HETATM 123 O UNK 0 -20.703 0.729 -2.418 0.00 0.00 O+0 HETATM 124 N UNK 0 -20.814 -0.438 -0.419 0.00 0.00 N+0 HETATM 125 C UNK 0 -21.232 -1.690 -0.916 0.00 0.00 C+0 HETATM 126 C UNK 0 -20.199 -2.789 -0.988 0.00 0.00 C+0 HETATM 127 O UNK 0 -19.301 -2.672 -1.992 0.00 0.00 O+0 HETATM 128 C UNK 0 -22.397 -2.270 -0.157 0.00 0.00 C+0 HETATM 129 C UNK 0 -23.453 -1.288 -0.284 0.00 0.00 C+0 HETATM 130 C UNK 0 -24.326 -1.140 -1.410 0.00 0.00 C+0 HETATM 131 N UNK 0 -24.984 -0.060 -1.152 0.00 0.00 N+0 HETATM 132 C UNK 0 -24.724 0.547 -0.043 0.00 0.00 C+0 HETATM 133 C UNK 0 -25.145 1.734 0.597 0.00 0.00 C+0 HETATM 134 C UNK 0 -24.520 2.057 1.837 0.00 0.00 C+0 HETATM 135 C UNK 0 -23.529 1.292 2.469 0.00 0.00 C+0 HETATM 136 C UNK 0 -23.279 0.174 1.723 0.00 0.00 C+0 HETATM 137 C UNK 0 -23.735 -0.259 0.587 0.00 0.00 C+0 HETATM 138 H UNK 0 -13.934 0.351 -1.708 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.976 0.718 -3.164 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.638 -0.901 -2.990 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.178 0.344 -1.737 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.481 -1.431 -2.045 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.786 -2.638 -0.276 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.927 -1.445 -0.847 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.770 -1.701 0.906 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.073 -0.139 0.538 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.772 -0.914 -1.651 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.536 -2.636 -2.350 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.850 -3.724 -1.626 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.079 -3.026 -0.623 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.168 -4.445 -0.151 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.367 -2.967 1.439 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.627 -2.299 1.493 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.244 3.039 1.148 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.899 3.303 -0.468 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.895 2.492 0.839 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.147 1.341 -1.993 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.860 0.095 -1.859 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.472 1.859 -1.956 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.873 2.142 1.411 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.823 -1.085 1.379 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.736 -0.787 3.524 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.883 0.682 3.639 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.300 -0.840 2.767 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.757 0.028 1.227 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.126 2.102 -1.532 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.736 -0.257 -2.021 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.257 1.415 -2.357 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.759 0.739 -3.170 0.00 0.00 H+0 HETATM 170 H UNK 0 0.028 0.334 -0.144 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.105 -3.696 -2.040 0.00 0.00 H+0 HETATM 172 H UNK 0 1.642 -3.461 -1.738 0.00 0.00 H+0 HETATM 173 H UNK 0 0.623 -4.064 -0.430 0.00 0.00 H+0 HETATM 174 H UNK 0 1.948 -1.659 -2.397 0.00 0.00 H+0 HETATM 175 H UNK 0 1.140 -0.086 -1.735 0.00 0.00 H+0 HETATM 176 H UNK 0 0.276 -1.152 -2.815 0.00 0.00 H+0 HETATM 177 H UNK 0 1.409 -2.554 0.921 0.00 0.00 H+0 HETATM 178 H UNK 0 2.409 -2.757 2.343 0.00 0.00 H+0 HETATM 179 H UNK 0 4.171 -2.600 2.425 0.00 0.00 H+0 HETATM 180 H UNK 0 3.421 -3.058 0.923 0.00 0.00 H+0 HETATM 181 H UNK 0 4.697 -2.068 0.209 0.00 0.00 H+0 HETATM 182 H UNK 0 3.064 -2.200 -0.408 0.00 0.00 H+0 HETATM 183 H UNK 0 3.916 -0.646 -0.763 0.00 0.00 H+0 HETATM 184 H UNK 0 5.209 -0.400 1.660 0.00 0.00 H+0 HETATM 185 H UNK 0 5.618 2.058 0.013 0.00 0.00 H+0 HETATM 186 H UNK 0 6.245 2.506 1.521 0.00 0.00 H+0 HETATM 187 H UNK 0 7.331 1.004 0.347 0.00 0.00 H+0 HETATM 188 H UNK 0 6.059 -0.834 -1.170 0.00 0.00 H+0 HETATM 189 H UNK 0 8.606 -2.458 -0.994 0.00 0.00 H+0 HETATM 190 H UNK 0 7.232 -2.611 -2.051 0.00 0.00 H+0 HETATM 191 H UNK 0 6.670 -4.391 -0.917 0.00 0.00 H+0 HETATM 192 H UNK 0 6.251 -3.529 0.592 0.00 0.00 H+0 HETATM 193 H UNK 0 9.324 -3.637 2.095 0.00 0.00 H+0 HETATM 194 H UNK 0 9.422 -2.545 0.669 0.00 0.00 H+0 HETATM 195 H UNK 0 8.466 -0.722 -2.193 0.00 0.00 H+0 HETATM 196 H UNK 0 10.040 -0.397 -2.007 0.00 0.00 H+0 HETATM 197 H UNK 0 10.434 1.944 -2.987 0.00 0.00 H+0 HETATM 198 H UNK 0 11.209 2.380 -1.439 0.00 0.00 H+0 HETATM 199 H UNK 0 12.584 0.640 -1.426 0.00 0.00 H+0 HETATM 200 H UNK 0 11.210 -0.778 -3.705 0.00 0.00 H+0 HETATM 201 H UNK 0 12.992 -0.955 -3.461 0.00 0.00 H+0 HETATM 202 H UNK 0 11.912 -1.329 -2.135 0.00 0.00 H+0 HETATM 203 H UNK 0 12.841 2.766 -2.965 0.00 0.00 H+0 HETATM 204 H UNK 0 14.199 1.554 -2.844 0.00 0.00 H+0 HETATM 205 H UNK 0 13.088 1.500 -4.222 0.00 0.00 H+0 HETATM 206 H UNK 0 10.941 -1.059 -0.170 0.00 0.00 H+0 HETATM 207 H UNK 0 10.074 0.343 3.463 0.00 0.00 H+0 HETATM 208 H UNK 0 11.418 -0.374 4.369 0.00 0.00 H+0 HETATM 209 H UNK 0 11.652 1.281 3.608 0.00 0.00 H+0 HETATM 210 H UNK 0 10.271 -1.904 2.904 0.00 0.00 H+0 HETATM 211 H UNK 0 11.392 -2.463 1.569 0.00 0.00 H+0 HETATM 212 H UNK 0 11.997 -3.600 3.360 0.00 0.00 H+0 HETATM 213 H UNK 0 12.205 -2.144 4.465 0.00 0.00 H+0 HETATM 214 H UNK 0 13.264 -2.474 2.962 0.00 0.00 H+0 HETATM 215 H UNK 0 13.559 -0.613 3.261 0.00 0.00 H+0 HETATM 216 H UNK 0 14.655 0.072 -1.398 0.00 0.00 H+0 HETATM 217 H UNK 0 15.510 -1.394 -0.977 0.00 0.00 H+0 HETATM 218 H UNK 0 13.795 -1.527 -0.813 0.00 0.00 H+0 HETATM 219 H UNK 0 16.768 0.480 0.121 0.00 0.00 H+0 HETATM 220 H UNK 0 15.289 1.281 -0.460 0.00 0.00 H+0 HETATM 221 H UNK 0 15.810 1.564 1.213 0.00 0.00 H+0 HETATM 222 H UNK 0 14.791 -2.538 0.464 0.00 0.00 H+0 HETATM 223 H UNK 0 16.931 -3.581 -0.205 0.00 0.00 H+0 HETATM 224 H UNK 0 18.306 -3.314 2.579 0.00 0.00 H+0 HETATM 225 H UNK 0 16.974 -4.468 2.221 0.00 0.00 H+0 HETATM 226 H UNK 0 18.418 -5.255 0.484 0.00 0.00 H+0 HETATM 227 H UNK 0 19.491 -2.353 0.553 0.00 0.00 H+0 HETATM 228 H UNK 0 17.403 1.055 -1.972 0.00 0.00 H+0 HETATM 229 H UNK 0 18.078 0.193 -3.424 0.00 0.00 H+0 HETATM 230 H UNK 0 19.019 1.463 -2.621 0.00 0.00 H+0 HETATM 231 H UNK 0 19.837 -1.178 -3.298 0.00 0.00 H+0 HETATM 232 H UNK 0 20.667 -1.709 -1.707 0.00 0.00 H+0 HETATM 233 H UNK 0 20.954 -0.078 -2.505 0.00 0.00 H+0 HETATM 234 H UNK 0 20.135 -0.037 0.269 0.00 0.00 H+0 HETATM 235 H UNK 0 20.997 1.695 1.313 0.00 0.00 H+0 HETATM 236 H UNK 0 21.247 1.570 -1.243 0.00 0.00 H+0 HETATM 237 H UNK 0 21.492 3.284 -1.026 0.00 0.00 H+0 HETATM 238 H UNK 0 23.838 3.735 -1.427 0.00 0.00 H+0 HETATM 239 H UNK 0 26.113 3.520 -0.593 0.00 0.00 H+0 HETATM 240 H UNK 0 26.637 1.796 1.140 0.00 0.00 H+0 HETATM 241 H UNK 0 24.901 0.199 1.909 0.00 0.00 H+0 HETATM 242 H UNK 0 22.587 0.446 0.998 0.00 0.00 H+0 HETATM 243 H UNK 0 19.579 4.188 0.710 0.00 0.00 H+0 HETATM 244 H UNK 0 21.439 6.361 -0.610 0.00 0.00 H+0 HETATM 245 H UNK 0 21.742 6.885 1.090 0.00 0.00 H+0 HETATM 246 H UNK 0 20.084 6.241 0.621 0.00 0.00 H+0 HETATM 247 H UNK 0 -14.141 0.151 1.241 0.00 0.00 H+0 HETATM 248 H UNK 0 -15.385 3.893 1.672 0.00 0.00 H+0 HETATM 249 H UNK 0 -14.577 2.814 2.820 0.00 0.00 H+0 HETATM 250 H UNK 0 -16.177 2.362 2.104 0.00 0.00 H+0 HETATM 251 H UNK 0 -13.178 3.703 -0.016 0.00 0.00 H+0 HETATM 252 H UNK 0 -14.927 3.847 -0.558 0.00 0.00 H+0 HETATM 253 H UNK 0 -13.876 2.627 -1.297 0.00 0.00 H+0 HETATM 254 H UNK 0 -15.684 0.464 1.910 0.00 0.00 H+0 HETATM 255 H UNK 0 -16.174 -2.026 0.813 0.00 0.00 H+0 HETATM 256 H UNK 0 -17.914 -2.341 1.034 0.00 0.00 H+0 HETATM 257 H UNK 0 -17.279 -1.775 -0.581 0.00 0.00 H+0 HETATM 258 H UNK 0 -19.094 -0.380 2.342 0.00 0.00 H+0 HETATM 259 H UNK 0 -17.680 0.705 2.798 0.00 0.00 H+0 HETATM 260 H UNK 0 -17.439 -1.087 2.849 0.00 0.00 H+0 HETATM 261 H UNK 0 -18.930 1.981 1.353 0.00 0.00 H+0 HETATM 262 H UNK 0 -21.115 2.138 0.246 0.00 0.00 H+0 HETATM 263 H UNK 0 -18.882 3.126 -1.736 0.00 0.00 H+0 HETATM 264 H UNK 0 -20.528 2.967 -2.347 0.00 0.00 H+0 HETATM 265 H UNK 0 -19.293 4.995 -0.383 0.00 0.00 H+0 HETATM 266 H UNK 0 -20.391 5.152 -1.814 0.00 0.00 H+0 HETATM 267 H UNK 0 -22.909 4.484 -1.639 0.00 0.00 H+0 HETATM 268 H UNK 0 -23.106 3.304 -0.299 0.00 0.00 H+0 HETATM 269 H UNK 0 -20.631 -0.356 0.626 0.00 0.00 H+0 HETATM 270 H UNK 0 -21.634 -1.528 -1.991 0.00 0.00 H+0 HETATM 271 H UNK 0 -19.585 -2.558 -0.007 0.00 0.00 H+0 HETATM 272 H UNK 0 -20.562 -3.797 -0.798 0.00 0.00 H+0 HETATM 273 H UNK 0 -19.473 -3.393 -2.693 0.00 0.00 H+0 HETATM 274 H UNK 0 -22.677 -3.300 -0.532 0.00 0.00 H+0 HETATM 275 H UNK 0 -22.088 -2.391 0.915 0.00 0.00 H+0 HETATM 276 H UNK 0 -24.367 -1.804 -2.251 0.00 0.00 H+0 HETATM 277 H UNK 0 -25.668 0.407 -1.919 0.00 0.00 H+0 HETATM 278 H UNK 0 -25.901 2.315 0.166 0.00 0.00 H+0 HETATM 279 H UNK 0 -24.772 3.033 2.284 0.00 0.00 H+0 HETATM 280 H UNK 0 -23.096 1.546 3.423 0.00 0.00 H+0 HETATM 281 H UNK 0 -22.481 -0.463 2.212 0.00 0.00 H+0 CONECT 1 2 138 139 140 CONECT 2 1 3 141 142 CONECT 3 2 4 5 101 CONECT 4 3 143 144 145 CONECT 5 3 6 146 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 12 147 CONECT 9 8 10 148 149 CONECT 10 9 11 150 151 CONECT 11 10 12 152 153 CONECT 12 11 13 8 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 18 CONECT 16 15 154 155 156 CONECT 17 15 157 158 159 CONECT 18 15 19 160 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 161 CONECT 22 21 162 163 164 CONECT 23 21 24 165 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 166 CONECT 27 26 167 168 169 CONECT 28 26 29 170 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 171 172 173 CONECT 33 31 174 175 176 CONECT 34 31 35 177 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 40 CONECT 38 37 178 179 180 CONECT 39 37 181 182 183 CONECT 40 37 41 184 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 185 186 CONECT 44 43 45 187 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 53 188 CONECT 48 47 49 189 190 CONECT 49 48 50 191 192 CONECT 50 49 51 52 CONECT 51 50 193 194 CONECT 52 50 CONECT 53 47 54 195 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 196 CONECT 57 56 58 197 198 CONECT 58 57 59 60 199 CONECT 59 58 200 201 202 CONECT 60 58 203 204 205 CONECT 61 56 62 206 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 68 CONECT 65 64 207 208 209 CONECT 66 64 67 210 211 CONECT 67 66 212 213 214 CONECT 68 64 69 215 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 74 CONECT 72 71 216 217 218 CONECT 73 71 219 220 221 CONECT 74 71 75 222 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 80 223 CONECT 78 77 79 224 225 CONECT 79 78 226 CONECT 80 77 81 227 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 86 CONECT 84 83 228 229 230 CONECT 85 83 231 232 233 CONECT 86 83 87 234 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 97 235 CONECT 90 89 91 236 237 CONECT 91 90 92 96 CONECT 92 91 93 238 CONECT 93 92 94 239 CONECT 94 93 95 240 CONECT 95 94 96 241 CONECT 96 95 91 242 CONECT 97 89 98 243 CONECT 98 97 99 100 CONECT 99 98 244 245 246 CONECT 100 98 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 247 CONECT 104 103 105 106 107 CONECT 105 104 248 249 250 CONECT 106 104 251 252 253 CONECT 107 104 108 109 CONECT 108 107 CONECT 109 107 110 254 CONECT 110 109 111 112 113 CONECT 111 110 255 256 257 CONECT 112 110 258 259 260 CONECT 113 110 114 115 CONECT 114 113 CONECT 115 113 116 261 CONECT 116 115 117 122 262 CONECT 117 116 118 263 264 CONECT 118 117 119 265 266 CONECT 119 118 120 121 CONECT 120 119 267 268 CONECT 121 119 CONECT 122 116 123 124 CONECT 123 122 CONECT 124 122 125 269 CONECT 125 124 126 128 270 CONECT 126 125 127 271 272 CONECT 127 126 273 CONECT 128 125 129 274 275 CONECT 129 128 130 137 CONECT 130 129 131 276 CONECT 131 130 132 277 CONECT 132 131 133 137 CONECT 133 132 134 278 CONECT 134 133 135 279 CONECT 135 134 136 280 CONECT 136 135 137 281 CONECT 137 136 129 132 CONECT 138 1 CONECT 139 1 CONECT 140 1 CONECT 141 2 CONECT 142 2 CONECT 143 4 CONECT 144 4 CONECT 145 4 CONECT 146 5 CONECT 147 8 CONECT 148 9 CONECT 149 9 CONECT 150 10 CONECT 151 10 CONECT 152 11 CONECT 153 11 CONECT 154 16 CONECT 155 16 CONECT 156 16 CONECT 157 17 CONECT 158 17 CONECT 159 17 CONECT 160 18 CONECT 161 21 CONECT 162 22 CONECT 163 22 CONECT 164 22 CONECT 165 23 CONECT 166 26 CONECT 167 27 CONECT 168 27 CONECT 169 27 CONECT 170 28 CONECT 171 32 CONECT 172 32 CONECT 173 32 CONECT 174 33 CONECT 175 33 CONECT 176 33 CONECT 177 34 CONECT 178 38 CONECT 179 38 CONECT 180 38 CONECT 181 39 CONECT 182 39 CONECT 183 39 CONECT 184 40 CONECT 185 43 CONECT 186 43 CONECT 187 44 CONECT 188 47 CONECT 189 48 CONECT 190 48 CONECT 191 49 CONECT 192 49 CONECT 193 51 CONECT 194 51 CONECT 195 53 CONECT 196 56 CONECT 197 57 CONECT 198 57 CONECT 199 58 CONECT 200 59 CONECT 201 59 CONECT 202 59 CONECT 203 60 CONECT 204 60 CONECT 205 60 CONECT 206 61 CONECT 207 65 CONECT 208 65 CONECT 209 65 CONECT 210 66 CONECT 211 66 CONECT 212 67 CONECT 213 67 CONECT 214 67 CONECT 215 68 CONECT 216 72 CONECT 217 72 CONECT 218 72 CONECT 219 73 CONECT 220 73 CONECT 221 73 CONECT 222 74 CONECT 223 77 CONECT 224 78 CONECT 225 78 CONECT 226 79 CONECT 227 80 CONECT 228 84 CONECT 229 84 CONECT 230 84 CONECT 231 85 CONECT 232 85 CONECT 233 85 CONECT 234 86 CONECT 235 89 CONECT 236 90 CONECT 237 90 CONECT 238 92 CONECT 239 93 CONECT 240 94 CONECT 241 95 CONECT 242 96 CONECT 243 97 CONECT 244 99 CONECT 245 99 CONECT 246 99 CONECT 247 103 CONECT 248 105 CONECT 249 105 CONECT 250 105 CONECT 251 106 CONECT 252 106 CONECT 253 106 CONECT 254 109 CONECT 255 111 CONECT 256 111 CONECT 257 111 CONECT 258 112 CONECT 259 112 CONECT 260 112 CONECT 261 115 CONECT 262 116 CONECT 263 117 CONECT 264 117 CONECT 265 118 CONECT 266 118 CONECT 267 120 CONECT 268 120 CONECT 269 124 CONECT 270 125 CONECT 271 126 CONECT 272 126 CONECT 273 127 CONECT 274 128 CONECT 275 128 CONECT 276 130 CONECT 277 131 CONECT 278 133 CONECT 279 134 CONECT 280 135 CONECT 281 136 MASTER 0 0 0 0 0 0 0 0 281 0 568 0 END SMILES for NP0022299 (Chrysospermin D)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@](C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022299 (Chrysospermin D)InChI=1S/C92H144N22O23/c1-24-91(22,113-80(134)88(16,17)108-73(127)62(48-116)104-76(130)84(8,9)107-72(126)61(99-52(7)117)43-53-32-27-26-28-33-53)81(135)103-60(42-49(3)4)71(125)101-58(37-39-64(93)118)69(123)96-46-66(120)105-87(14,15)78(132)110-85(10,11)75(129)98-50(5)67(121)97-51(6)68(122)106-90(20,21)83(137)114-41-31-36-63(114)74(128)109-92(23,25-2)82(136)112-89(18,19)79(133)111-86(12,13)77(131)102-59(38-40-65(94)119)70(124)100-55(47-115)44-54-45-95-57-35-30-29-34-56(54)57/h26-30,32-35,45,49-51,55,58-63,95,115-116H,24-25,31,36-44,46-48H2,1-23H3,(H2,93,118)(H2,94,119)(H,96,123)(H,97,121)(H,98,129)(H,99,117)(H,100,124)(H,101,125)(H,102,131)(H,103,135)(H,104,130)(H,105,120)(H,106,122)(H,107,126)(H,108,127)(H,109,128)(H,110,132)(H,111,133)(H,112,136)(H,113,134)/t50-,51-,55+,58-,59-,60+,61+,62-,63-,91+,92+/m0/s1 3D Structure for NP0022299 (Chrysospermin D) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C92H144N22O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1926.2950 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1925.07747 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[({1-[(1-{[(1S)-1-{[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[({1-[(1-{[(1S)-1-{[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylbutanamido]-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CNC2=CC=CC=C12 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H144N22O23/c1-24-91(22,113-80(134)88(16,17)108-73(127)62(48-116)104-76(130)84(8,9)107-72(126)61(99-52(7)117)43-53-32-27-26-28-33-53)81(135)103-60(42-49(3)4)71(125)101-58(37-39-64(93)118)69(123)96-46-66(120)105-87(14,15)78(132)110-85(10,11)75(129)98-50(5)67(121)97-51(6)68(122)106-90(20,21)83(137)114-41-31-36-63(114)74(128)109-92(23,25-2)82(136)112-89(18,19)79(133)111-86(12,13)77(131)102-59(38-40-65(94)119)70(124)100-55(47-115)44-54-45-95-57-35-30-29-34-56(54)57/h26-30,32-35,45,49-51,55,58-63,95,115-116H,24-25,31,36-44,46-48H2,1-23H3,(H2,93,118)(H2,94,119)(H,96,123)(H,97,121)(H,98,129)(H,99,117)(H,100,124)(H,101,125)(H,102,131)(H,103,135)(H,104,130)(H,105,120)(H,106,122)(H,107,126)(H,108,127)(H,109,128)(H,110,132)(H,111,133)(H,112,136)(H,113,134) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YJJDNQCDOHQFFZ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003780 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444775 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584143 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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