Showing NP-Card for Chondropsin C (NP0025417)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:33:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025417 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chondropsin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chondropsin C is found in Ircinia sp. It was first documented in 2001 (Rashid, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025417 (Chondropsin C)
Mrv1652306192119333D
238239 0 0 0 0 999 V2000
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77 76 2 0 0 0 0
54 55 1 0 0 0 0
94 95 1 0 0 0 0
56 57 1 0 0 0 0
88 87 1 0 0 0 0
58 59 1 0 0 0 0
96 97 1 0 0 0 0
58 60 1 0 0 0 0
76 74 1 0 0 0 0
28 29 1 0 0 0 0
14119 1 0 0 0 0
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11118 1 0 0 0 0
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72193 1 0 0 0 0
93219 1 0 0 0 0
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102232 1 0 0 0 0
103233 1 1 0 0 0
105237 1 6 0 0 0
3111 1 0 0 0 0
4112 1 0 0 0 0
4113 1 0 0 0 0
5114 1 1 0 0 0
15120 1 6 0 0 0
17124 1 6 0 0 0
95222 1 0 0 0 0
97224 1 0 0 0 0
97225 1 0 0 0 0
97226 1 0 0 0 0
99228 1 0 0 0 0
101229 1 0 0 0 0
101230 1 0 0 0 0
101231 1 0 0 0 0
104234 1 0 0 0 0
104235 1 0 0 0 0
104236 1 0 0 0 0
106238 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
16123 1 0 0 0 0
90213 1 0 0 0 0
90214 1 0 0 0 0
90215 1 0 0 0 0
18125 1 1 0 0 0
19126 1 0 0 0 0
22127 1 1 0 0 0
61185 1 1 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
62188 1 0 0 0 0
63189 1 0 0 0 0
24131 1 6 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
23130 1 0 0 0 0
25132 1 0 0 0 0
26133 1 0 0 0 0
26134 1 0 0 0 0
27135 1 0 0 0 0
27136 1 0 0 0 0
28137 1 6 0 0 0
30141 1 1 0 0 0
34146 1 0 0 0 0
35147 1 6 0 0 0
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44163 1 0 0 0 0
47164 1 0 0 0 0
48165 1 0 0 0 0
54172 1 6 0 0 0
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58178 1 6 0 0 0
31142 1 0 0 0 0
33143 1 0 0 0 0
33144 1 0 0 0 0
33145 1 0 0 0 0
36148 1 0 0 0 0
36149 1 0 0 0 0
36150 1 0 0 0 0
38152 1 0 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
41156 1 6 0 0 0
42157 1 0 0 0 0
42158 1 0 0 0 0
42159 1 0 0 0 0
43160 1 0 0 0 0
43161 1 0 0 0 0
43162 1 0 0 0 0
50166 1 0 0 0 0
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60182 1 0 0 0 0
60183 1 0 0 0 0
60184 1 0 0 0 0
29138 1 0 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
M END
3D MOL for NP0025417 (Chondropsin C)
RDKit 3D
238239 0 0 0 0 0 0 0 0999 V2000
-0.2226 3.5514 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 2.5576 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 1.9579 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1005 -1.4307 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1711 6.5209 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5478 6.8740 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2784 3.8028 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9143 2.1522 -4.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
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65 66 2 0
17 18 1 0
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81 80 1 0
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105 2 1 0
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37 38 1 0
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58 60 1 0
76 74 1 0
28 29 1 0
14119 1 0
10117 1 6
9115 1 0
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92218 1 1
91216 1 0
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86207 1 0
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81201 1 0
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93219 1 0
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103233 1 1
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3111 1 0
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1108 1 0
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24131 1 6
23128 1 0
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25132 1 0
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30141 1 1
34146 1 0
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44163 1 0
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31142 1 0
33143 1 0
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33145 1 0
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43160 1 0
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59179 1 0
59180 1 0
59181 1 0
60182 1 0
60183 1 0
60184 1 0
29138 1 0
29139 1 0
29140 1 0
M END
3D SDF for NP0025417 (Chondropsin C)
Mrv1652306192119333D
238239 0 0 0 0 999 V2000
-0.2226 3.5514 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 2.5576 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 1.9579 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 0.9454 0.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7766 -0.4890 1.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9513 -1.0914 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -1.0774 3.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -0.5234 4.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -1.8781 3.7459 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4617 -1.0783 3.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8356 -0.3715 4.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -2.0098 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 -2.9276 2.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.6964 3.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -1.3836 0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1028 -2.7723 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -1.4307 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3583 -2.0447 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7020 -1.1154 -2.8193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -1.0800 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -1.8901 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2470 1.3762 -3.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5297 1.6476 -1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1111 3.9590 -5.3204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7687 4.6537 -5.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 4.8520 -4.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.4113 6.1950 -5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2380 10.1258 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4540 7.9549 -7.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 8.6268 -9.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 8.3247 -4.6266 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 8.6638 -3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 9.8190 -3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 7.4890 -2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 7.6248 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 6.5209 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5478 6.8740 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 6.4744 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 5.1237 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 4.2676 -1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 4.8124 -2.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2784 3.8028 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 4.3612 -3.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3146 5.5460 -4.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 3.6600 -4.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9143 2.1522 -4.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 3.8458 -6.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.2899 -3.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6040 -2.8845 -4.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -1.0470 -3.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -1.9127 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -3.2463 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -4.1313 -0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -3.4606 -0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 -3.5007 -1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3790 -4.3299 -2.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -2.0726 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -1.5832 -3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -1.3152 -1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 -4.6068 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -5.9139 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -6.2842 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -6.8979 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 -6.9697 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9410 -6.1396 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -6.1054 3.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -6.8392 5.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8741 -5.9839 6.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9809 -4.7764 6.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 -4.5509 6.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -5.4292 7.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -5.3342 8.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -4.3548 7.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3689 -5.0016 6.8296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0952 -5.9652 5.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7674 -5.2179 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1735 -6.1712 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -4.1415 4.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6877 -3.2390 5.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0905 -2.7745 4.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7288 -3.1921 5.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -1.7331 3.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4504 -2.2316 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -1.3859 2.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4713 -2.5419 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -0.2278 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 -0.5629 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 1.0645 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 1.6412 2.5251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3983 2.5898 3.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 2.3036 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0696 3.5441 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -4.0059 6.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 4.4086 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 3.9517 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 3.0744 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 2.1926 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7129 2.9482 4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 1.6407 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 3.6938 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
98 99 1 0 0 0 0
87107 1 0 0 0 0
100101 1 0 0 0 0
74 73 1 0 0 0 0
103104 1 0 0 0 0
107 92 1 0 0 0 0
105106 1 0 0 0 0
73 67 1 0 0 0 0
2 1 1 0 0 0 0
5 6 1 0 0 0 0
92 91 1 0 0 0 0
15 16 1 0 0 0 0
17 64 1 0 0 0 0
67 65 1 0 0 0 0
65 64 1 0 0 0 0
10 11 1 0 0 0 0
89 90 1 0 0 0 0
65 66 2 0 0 0 0
17 18 1 0 0 0 0
87 86 1 0 0 0 0
18 19 1 0 0 0 0
74 75 2 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
67 68 1 0 0 0 0
18 61 1 0 0 0 0
86 85 1 0 0 0 0
61 62 1 0 0 0 0
68 69 1 0 0 0 0
61 63 1 0 0 0 0
12 13 2 0 0 0 0
22 24 1 0 0 0 0
68 70 1 0 0 0 0
20 21 2 0 0 0 0
85 84 2 0 0 0 0
22 23 1 0 0 0 0
70 71 2 0 0 0 0
24 25 1 0 0 0 0
89 88 1 0 0 0 0
24 26 1 0 0 0 0
70 72 1 0 0 0 0
26 27 1 0 0 0 0
84 83 1 0 0 0 0
27 28 1 0 0 0 0
92 93 1 0 0 0 0
28 30 1 0 0 0 0
9 7 1 0 0 0 0
30 32 1 0 0 0 0
93 94 1 0 0 0 0
32 34 2 0 0 0 0
83 82 2 0 0 0 0
34 35 1 0 0 0 0
94 96 1 0 0 0 0
35 37 1 0 0 0 0
12 10 1 0 0 0 0
37 39 1 0 0 0 0
96 98 1 0 0 0 0
39 44 1 0 0 0 0
82 81 1 0 0 0 0
44 45 1 0 0 0 0
98100 1 0 0 0 0
45 47 1 0 0 0 0
7 6 1 0 0 0 0
47 48 2 0 0 0 0
100102 2 0 0 0 0
49 48 1 6 0 0 0
81 80 1 0 0 0 0
49 52 1 0 0 0 0
102103 1 0 0 0 0
52 54 1 0 0 0 0
14 12 1 0 0 0 0
54 56 1 0 0 0 0
103105 1 0 0 0 0
56 58 1 0 0 0 0
80 79 1 0 0 0 0
30 31 1 0 0 0 0
105 2 1 0 0 0 0
32 33 1 0 0 0 0
7 8 2 0 0 0 0
35 36 1 0 0 0 0
2 3 2 0 0 0 0
37 38 1 0 0 0 0
79 78 2 0 0 0 0
39 40 1 0 0 0 0
3 4 1 0 0 0 0
40 41 1 0 0 0 0
10 9 1 0 0 0 0
41 42 1 0 0 0 0
4 5 1 0 0 0 0
41 43 1 0 0 0 0
78 77 1 0 0 0 0
45 46 2 0 0 0 0
5 15 1 0 0 0 0
52 53 2 0 0 0 0
89 91 1 0 0 0 0
49 50 1 0 0 0 0
15 17 1 0 0 0 0
49 51 1 0 0 0 0
77 76 2 0 0 0 0
54 55 1 0 0 0 0
94 95 1 0 0 0 0
56 57 1 0 0 0 0
88 87 1 0 0 0 0
58 59 1 0 0 0 0
96 97 1 0 0 0 0
58 60 1 0 0 0 0
76 74 1 0 0 0 0
28 29 1 0 0 0 0
14119 1 0 0 0 0
10117 1 6 0 0 0
9115 1 0 0 0 0
9116 1 0 0 0 0
11118 1 0 0 0 0
89212 1 1 0 0 0
88210 1 0 0 0 0
88211 1 0 0 0 0
87209 1 1 0 0 0
92218 1 1 0 0 0
91216 1 0 0 0 0
91217 1 0 0 0 0
86207 1 0 0 0 0
86208 1 0 0 0 0
85206 1 0 0 0 0
84205 1 0 0 0 0
83204 1 0 0 0 0
82203 1 0 0 0 0
81201 1 0 0 0 0
81202 1 0 0 0 0
80199 1 0 0 0 0
80200 1 0 0 0 0
79198 1 0 0 0 0
78197 1 0 0 0 0
77196 1 0 0 0 0
76195 1 0 0 0 0
73194 1 0 0 0 0
67190 1 1 0 0 0
68191 1 1 0 0 0
69192 1 0 0 0 0
72193 1 0 0 0 0
93219 1 0 0 0 0
93220 1 0 0 0 0
94221 1 6 0 0 0
96223 1 1 0 0 0
98227 1 1 0 0 0
102232 1 0 0 0 0
103233 1 1 0 0 0
105237 1 6 0 0 0
3111 1 0 0 0 0
4112 1 0 0 0 0
4113 1 0 0 0 0
5114 1 1 0 0 0
15120 1 6 0 0 0
17124 1 6 0 0 0
95222 1 0 0 0 0
97224 1 0 0 0 0
97225 1 0 0 0 0
97226 1 0 0 0 0
99228 1 0 0 0 0
101229 1 0 0 0 0
101230 1 0 0 0 0
101231 1 0 0 0 0
104234 1 0 0 0 0
104235 1 0 0 0 0
104236 1 0 0 0 0
106238 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
16123 1 0 0 0 0
90213 1 0 0 0 0
90214 1 0 0 0 0
90215 1 0 0 0 0
18125 1 1 0 0 0
19126 1 0 0 0 0
22127 1 1 0 0 0
61185 1 1 0 0 0
62186 1 0 0 0 0
62187 1 0 0 0 0
62188 1 0 0 0 0
63189 1 0 0 0 0
24131 1 6 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
23130 1 0 0 0 0
25132 1 0 0 0 0
26133 1 0 0 0 0
26134 1 0 0 0 0
27135 1 0 0 0 0
27136 1 0 0 0 0
28137 1 6 0 0 0
30141 1 1 0 0 0
34146 1 0 0 0 0
35147 1 6 0 0 0
37151 1 6 0 0 0
39153 1 6 0 0 0
44163 1 0 0 0 0
47164 1 0 0 0 0
48165 1 0 0 0 0
54172 1 6 0 0 0
56176 1 1 0 0 0
58178 1 6 0 0 0
31142 1 0 0 0 0
33143 1 0 0 0 0
33144 1 0 0 0 0
33145 1 0 0 0 0
36148 1 0 0 0 0
36149 1 0 0 0 0
36150 1 0 0 0 0
38152 1 0 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
41156 1 6 0 0 0
42157 1 0 0 0 0
42158 1 0 0 0 0
42159 1 0 0 0 0
43160 1 0 0 0 0
43161 1 0 0 0 0
43162 1 0 0 0 0
50166 1 0 0 0 0
50167 1 0 0 0 0
50168 1 0 0 0 0
51169 1 0 0 0 0
51170 1 0 0 0 0
51171 1 0 0 0 0
55173 1 0 0 0 0
55174 1 0 0 0 0
55175 1 0 0 0 0
57177 1 0 0 0 0
59179 1 0 0 0 0
59180 1 0 0 0 0
59181 1 0 0 0 0
60182 1 0 0 0 0
60183 1 0 0 0 0
60184 1 0 0 0 0
29138 1 0 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025417
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H131N3O23/c1-43(2)36-59(82-65(90)34-35-81(17,18)76(98)55(15)69(92)44(3)4)73(96)51(11)40-49(9)70(93)46(6)30-32-60(86)53(13)77(99)84-67(56(16)85)75-54(14)63(106-66(91)42-62(88)78(100)101)33-31-47(7)71(94)48(8)39-50(10)72(95)52(12)61(87)41-58-38-45(5)37-57(105-58)28-26-24-22-20-19-21-23-25-27-29-64(89)83-68(80(104)107-75)74(97)79(102)103/h20,22-27,29,31,34-35,39-40,43-46,48,51-63,67-75,85-88,92-97H,19,21,28,30,32-33,36-38,41-42H2,1-18H3,(H,82,90)(H,83,89)(H,84,99)(H,100,101)(H,102,103)/b22-20-,25-23-,26-24-,29-27-,35-34+,47-31-,49-40+,50-39-/t45-,46+,48+,51-,52+,53-,54+,55+,56-,57-,58+,59+,60-,61-,62-,63+,67+,68+,69+,70-,71+,72+,73-,74-,75-/m1/s1
> <INCHI_KEY>
GEZOROLPTYSTEM-OEBSDPHLSA-N
> <FORMULA>
C81H131N3O23
> <MOLECULAR_WEIGHT>
1514.937
> <EXACT_MASS>
1513.91733749
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
238
> <JCHEM_AVERAGE_POLARIZABILITY>
164.97406259236087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18R,19S,20S,22Z,24R,25S,26Z,28R,29S,30R,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1S,2R)-2-hydroxy-1-[(2R,3R,6S,7R,8E,10R,11R,12S)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid
> <JCHEM_LOGP>
7.126690866666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8165668647694546
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2113198204276765
> <JCHEM_PKA_STRONGEST_BASIC>
-3.913205545860193
> <JCHEM_POLAR_SURFACE_AREA>
443.1
> <JCHEM_REFRACTIVITY>
411.2673999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18R,19S,20S,22Z,24R,25S,26Z,28R,29S,30R,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1S,2R)-2-hydroxy-1-[(2R,3R,6S,7R,8E,10R,11R,12S)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025417 (Chondropsin C)
RDKit 3D
238239 0 0 0 0 0 0 0 0999 V2000
-0.2226 3.5514 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 2.5576 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 1.9579 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 0.9454 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -0.4890 1.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9513 -1.0914 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -1.0774 3.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -0.5234 4.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -1.8781 3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -1.0783 3.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8356 -0.3715 4.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -2.0098 3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 -2.9276 2.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.6964 3.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -1.3836 0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1028 -2.7723 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -1.4307 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3583 -2.0447 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7020 -1.1154 -2.8193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -1.0800 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -1.8901 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -0.0176 -2.9267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4311 -0.5843 -4.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 1.3762 -3.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5297 1.6476 -1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 2.5496 -3.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 2.5703 -4.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 3.9590 -5.3204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7687 4.6537 -5.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 4.8520 -4.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7372 5.0459 -3.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4113 6.1950 -5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 6.0565 -6.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 7.3986 -4.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 8.7748 -5.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7619 9.3445 -4.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 9.7688 -5.0035 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2380 10.1258 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 9.3313 -5.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8563 8.8721 -6.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 8.9239 -7.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4540 7.9549 -7.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 8.6268 -9.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 8.3247 -4.6266 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 8.6638 -3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 9.8190 -3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 7.4890 -2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 7.6248 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 6.5209 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5478 6.8740 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 6.4744 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 5.1237 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 4.2676 -1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 4.8124 -2.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2784 3.8028 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 4.3612 -3.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3146 5.5460 -4.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 3.6600 -4.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9143 2.1522 -4.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 3.8458 -6.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.2899 -3.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6040 -2.8845 -4.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -1.0470 -3.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -1.9127 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -3.2463 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -4.1313 -0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -3.4606 -0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 -3.5007 -1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3790 -4.3299 -2.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -2.0726 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -1.5832 -3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -1.3152 -1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 -4.6068 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -5.9139 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -6.2842 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -6.8979 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 -6.9697 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9410 -6.1396 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -6.1054 3.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -6.8392 5.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 -5.9839 6.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -4.7764 6.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 -4.5509 6.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -5.4292 7.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -5.3342 8.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -4.3548 7.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -5.0016 6.8296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0952 -5.9652 5.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -5.2179 4.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1735 -6.1712 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -4.1415 4.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -3.2390 5.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7111 -2.2023 4.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -2.7745 4.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7288 -3.1921 5.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -1.7331 3.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4504 -2.2316 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -1.3859 2.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4713 -2.5419 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -0.2278 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 -0.5629 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 1.0645 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 1.6412 2.5251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3983 2.5898 3.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 2.3036 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0696 3.5441 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -4.0059 6.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 4.4086 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 3.9517 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 3.0744 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 2.1926 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 1.0121 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.2312 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 -0.4514 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 -2.1363 4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 -2.8235 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 -0.3312 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -0.8176 5.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 -0.9133 4.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -0.9124 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -3.4117 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 -3.2868 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -2.6870 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2801 -0.3858 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -2.9943 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 -0.3974 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 0.0695 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3495 -0.0850 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
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29139 1 0
29140 1 0
M END
PDB for NP0025417 (Chondropsin C)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.223 3.551 3.443 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.256 2.558 2.309 0.00 0.00 C+0 HETATM 3 C UNK 0 0.902 1.958 1.946 0.00 0.00 C+0 HETATM 4 C UNK 0 1.091 0.945 0.847 0.00 0.00 C+0 HETATM 5 C UNK 0 0.777 -0.489 1.311 0.00 0.00 C+0 HETATM 6 O UNK 0 1.951 -1.091 1.899 0.00 0.00 O+0 HETATM 7 C UNK 0 2.014 -1.077 3.259 0.00 0.00 C+0 HETATM 8 O UNK 0 1.232 -0.523 4.017 0.00 0.00 O+0 HETATM 9 C UNK 0 3.182 -1.878 3.746 0.00 0.00 C+0 HETATM 10 C UNK 0 4.462 -1.078 3.570 0.00 0.00 C+0 HETATM 11 O UNK 0 4.836 -0.372 4.766 0.00 0.00 O+0 HETATM 12 C UNK 0 5.609 -2.010 3.192 0.00 0.00 C+0 HETATM 13 O UNK 0 5.531 -2.928 2.390 0.00 0.00 O+0 HETATM 14 O UNK 0 6.750 -1.696 3.854 0.00 0.00 O+0 HETATM 15 C UNK 0 0.235 -1.384 0.167 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.103 -2.772 0.717 0.00 0.00 C+0 HETATM 17 C UNK 0 1.101 -1.431 -1.129 0.00 0.00 C+0 HETATM 18 C UNK 0 0.358 -2.045 -2.376 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.702 -1.115 -2.819 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.982 -1.080 -2.323 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.400 -1.890 -1.495 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.905 -0.018 -2.927 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.431 -0.584 -4.245 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.247 1.376 -3.053 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.530 1.648 -1.839 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.221 2.550 -3.291 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.887 2.570 -4.671 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.111 3.959 -5.320 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.769 4.654 -5.577 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.138 4.852 -4.567 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.737 5.046 -3.217 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.411 6.195 -5.256 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.974 6.056 -6.652 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.229 7.399 -4.664 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.435 8.775 -5.275 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.762 9.345 -4.757 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.264 9.769 -5.003 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.238 10.126 -3.613 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.846 9.331 -5.505 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.856 8.872 -6.976 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.487 8.924 -7.689 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.454 7.955 -7.113 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.681 8.627 -9.181 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.254 8.325 -4.627 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.591 8.664 -3.476 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.385 9.819 -3.125 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.166 7.489 -2.679 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.286 7.625 -1.673 0.00 0.00 C+0 HETATM 49 C UNK 0 0.171 6.521 -0.736 0.00 0.00 C+0 HETATM 50 C UNK 0 1.548 6.874 -0.143 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.826 6.474 0.436 0.00 0.00 C+0 HETATM 52 C UNK 0 0.218 5.124 -1.440 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.658 4.268 -1.248 0.00 0.00 O+0 HETATM 54 C UNK 0 1.383 4.812 -2.399 0.00 0.00 C+0 HETATM 55 C UNK 0 2.278 3.803 -1.689 0.00 0.00 C+0 HETATM 56 C UNK 0 0.820 4.361 -3.773 0.00 0.00 C+0 HETATM 57 O UNK 0 0.315 5.546 -4.411 0.00 0.00 O+0 HETATM 58 C UNK 0 1.818 3.660 -4.738 0.00 0.00 C+0 HETATM 59 C UNK 0 1.914 2.152 -4.475 0.00 0.00 C+0 HETATM 60 C UNK 0 1.435 3.846 -6.216 0.00 0.00 C+0 HETATM 61 C UNK 0 1.312 -2.290 -3.576 0.00 0.00 C+0 HETATM 62 C UNK 0 0.604 -2.885 -4.789 0.00 0.00 C+0 HETATM 63 O UNK 0 1.907 -1.047 -3.972 0.00 0.00 O+0 HETATM 64 O UNK 0 2.448 -1.913 -0.875 0.00 0.00 O+0 HETATM 65 C UNK 0 2.718 -3.246 -0.812 0.00 0.00 C+0 HETATM 66 O UNK 0 1.888 -4.131 -0.958 0.00 0.00 O+0 HETATM 67 C UNK 0 4.216 -3.461 -0.559 0.00 0.00 C+0 HETATM 68 C UNK 0 4.989 -3.501 -1.888 0.00 0.00 C+0 HETATM 69 O UNK 0 4.379 -4.330 -2.876 0.00 0.00 O+0 HETATM 70 C UNK 0 5.118 -2.073 -2.420 0.00 0.00 C+0 HETATM 71 O UNK 0 4.556 -1.583 -3.389 0.00 0.00 O+0 HETATM 72 O UNK 0 5.963 -1.315 -1.686 0.00 0.00 O+0 HETATM 73 N UNK 0 4.418 -4.607 0.345 0.00 0.00 N+0 HETATM 74 C UNK 0 4.330 -5.914 -0.032 0.00 0.00 C+0 HETATM 75 O UNK 0 4.250 -6.284 -1.198 0.00 0.00 O+0 HETATM 76 C UNK 0 4.211 -6.898 1.069 0.00 0.00 C+0 HETATM 77 C UNK 0 4.857 -6.970 2.243 0.00 0.00 C+0 HETATM 78 C UNK 0 5.941 -6.140 2.712 0.00 0.00 C+0 HETATM 79 C UNK 0 6.419 -6.105 3.967 0.00 0.00 C+0 HETATM 80 C UNK 0 5.900 -6.839 5.179 0.00 0.00 C+0 HETATM 81 C UNK 0 5.874 -5.984 6.458 0.00 0.00 C+0 HETATM 82 C UNK 0 4.981 -4.776 6.350 0.00 0.00 C+0 HETATM 83 C UNK 0 3.794 -4.551 6.936 0.00 0.00 C+0 HETATM 84 C UNK 0 3.089 -5.429 7.840 0.00 0.00 C+0 HETATM 85 C UNK 0 1.791 -5.334 8.178 0.00 0.00 C+0 HETATM 86 C UNK 0 0.765 -4.355 7.665 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.369 -5.002 6.830 0.00 0.00 C+0 HETATM 88 C UNK 0 0.095 -5.965 5.729 0.00 0.00 C+0 HETATM 89 C UNK 0 0.767 -5.218 4.579 0.00 0.00 C+0 HETATM 90 C UNK 0 1.174 -6.171 3.458 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.186 -4.141 4.064 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.688 -3.239 5.195 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.711 -2.202 4.684 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.091 -2.775 4.300 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.729 -3.192 5.516 0.00 0.00 O+0 HETATM 96 C UNK 0 -3.996 -1.733 3.575 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.450 -2.232 3.532 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.458 -1.386 2.155 0.00 0.00 C+0 HETATM 99 O UNK 0 -3.471 -2.542 1.318 0.00 0.00 O+0 HETATM 100 C UNK 0 -4.154 -0.228 1.458 0.00 0.00 C+0 HETATM 101 C UNK 0 -5.274 -0.563 0.500 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.795 1.065 1.623 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.707 1.641 2.525 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.398 2.590 3.511 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.605 2.304 1.643 0.00 0.00 C+0 HETATM 106 O UNK 0 -2.070 3.544 1.114 0.00 0.00 O+0 HETATM 107 O UNK 0 -1.250 -4.006 6.269 0.00 0.00 O+0 HETATM 108 H UNK 0 -0.872 4.409 3.244 0.00 0.00 H+0 HETATM 109 H UNK 0 0.785 3.952 3.603 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.536 3.074 4.375 0.00 0.00 H+0 HETATM 111 H UNK 0 1.807 2.193 2.505 0.00 0.00 H+0 HETATM 112 H UNK 0 2.130 1.012 0.500 0.00 0.00 H+0 HETATM 113 H UNK 0 0.465 1.231 -0.004 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.029 -0.451 2.057 0.00 0.00 H+0 HETATM 115 H UNK 0 2.997 -2.136 4.794 0.00 0.00 H+0 HETATM 116 H UNK 0 3.176 -2.824 3.191 0.00 0.00 H+0 HETATM 117 H UNK 0 4.389 -0.331 2.772 0.00 0.00 H+0 HETATM 118 H UNK 0 4.443 -0.818 5.541 0.00 0.00 H+0 HETATM 119 H UNK 0 6.572 -0.913 4.429 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.716 -0.912 -0.098 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.576 -3.412 -0.032 0.00 0.00 H+0 HETATM 122 H UNK 0 0.780 -3.287 1.104 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.811 -2.687 1.544 0.00 0.00 H+0 HETATM 124 H UNK 0 1.280 -0.386 -1.412 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.116 -2.994 -2.111 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.390 -0.397 -3.461 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.742 0.070 -2.221 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.349 -0.085 -4.559 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.671 -1.650 -4.150 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.689 -0.488 -5.045 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.502 1.375 -3.856 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.346 2.609 -1.779 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.661 3.477 -3.133 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.990 2.546 -2.507 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.860 2.068 -4.599 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.283 1.984 -5.374 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.536 3.746 -6.311 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.313 5.018 -4.655 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.890 5.507 -6.251 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.061 3.968 -6.055 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.089 4.308 -4.517 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.928 5.578 -3.215 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.171 5.874 -7.373 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.678 5.218 -6.699 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.535 6.936 -6.977 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.916 7.442 -3.621 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.524 8.689 -6.362 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.948 10.338 -5.180 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.601 8.701 -5.044 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.772 9.434 -3.665 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.509 10.697 -5.537 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.327 10.408 -3.389 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.208 10.222 -5.430 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.538 9.529 -7.532 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.264 7.857 -7.053 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.086 9.942 -7.604 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.852 6.937 -7.050 0.00 0.00 H+0 HETATM 158 H UNK 0 0.444 7.925 -7.740 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.129 8.264 -6.117 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.732 8.707 -9.721 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.076 7.617 -9.335 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.380 9.338 -9.633 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.415 7.351 -4.844 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.612 6.533 -2.918 0.00 0.00 H+0 HETATM 165 H UNK 0 0.090 8.626 -1.455 0.00 0.00 H+0 HETATM 166 H UNK 0 1.921 6.067 0.497 0.00 0.00 H+0 HETATM 167 H UNK 0 2.301 7.062 -0.916 0.00 0.00 H+0 HETATM 168 H UNK 0 1.496 7.780 0.472 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.513 5.738 1.183 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.834 6.201 0.102 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.901 7.444 0.944 0.00 0.00 H+0 HETATM 172 H UNK 0 1.954 5.732 -2.562 0.00 0.00 H+0 HETATM 173 H UNK 0 2.573 4.162 -0.697 0.00 0.00 H+0 HETATM 174 H UNK 0 1.760 2.851 -1.536 0.00 0.00 H+0 HETATM 175 H UNK 0 3.201 3.624 -2.249 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.048 3.708 -3.635 0.00 0.00 H+0 HETATM 177 H UNK 0 1.073 6.102 -4.667 0.00 0.00 H+0 HETATM 178 H UNK 0 2.811 4.107 -4.608 0.00 0.00 H+0 HETATM 179 H UNK 0 0.938 1.671 -4.597 0.00 0.00 H+0 HETATM 180 H UNK 0 2.607 1.681 -5.181 0.00 0.00 H+0 HETATM 181 H UNK 0 2.279 1.917 -3.475 0.00 0.00 H+0 HETATM 182 H UNK 0 0.420 3.483 -6.410 0.00 0.00 H+0 HETATM 183 H UNK 0 1.489 4.897 -6.518 0.00 0.00 H+0 HETATM 184 H UNK 0 2.121 3.294 -6.869 0.00 0.00 H+0 HETATM 185 H UNK 0 2.111 -2.977 -3.295 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.129 -2.190 -5.212 0.00 0.00 H+0 HETATM 187 H UNK 0 0.101 -3.822 -4.534 0.00 0.00 H+0 HETATM 188 H UNK 0 1.330 -3.085 -5.585 0.00 0.00 H+0 HETATM 189 H UNK 0 2.868 -1.232 -4.076 0.00 0.00 H+0 HETATM 190 H UNK 0 4.559 -2.609 0.041 0.00 0.00 H+0 HETATM 191 H UNK 0 6.007 -3.882 -1.738 0.00 0.00 H+0 HETATM 192 H UNK 0 4.261 -5.219 -2.466 0.00 0.00 H+0 HETATM 193 H UNK 0 5.997 -0.462 -2.169 0.00 0.00 H+0 HETATM 194 H UNK 0 4.536 -4.386 1.331 0.00 0.00 H+0 HETATM 195 H UNK 0 3.480 -7.670 0.837 0.00 0.00 H+0 HETATM 196 H UNK 0 4.567 -7.790 2.897 0.00 0.00 H+0 HETATM 197 H UNK 0 6.444 -5.520 1.970 0.00 0.00 H+0 HETATM 198 H UNK 0 7.283 -5.464 4.145 0.00 0.00 H+0 HETATM 199 H UNK 0 6.558 -7.698 5.358 0.00 0.00 H+0 HETATM 200 H UNK 0 4.894 -7.236 5.008 0.00 0.00 H+0 HETATM 201 H UNK 0 6.889 -5.637 6.691 0.00 0.00 H+0 HETATM 202 H UNK 0 5.579 -6.624 7.296 0.00 0.00 H+0 HETATM 203 H UNK 0 5.368 -3.998 5.694 0.00 0.00 H+0 HETATM 204 H UNK 0 3.309 -3.606 6.708 0.00 0.00 H+0 HETATM 205 H UNK 0 3.661 -6.239 8.289 0.00 0.00 H+0 HETATM 206 H UNK 0 1.404 -6.067 8.886 0.00 0.00 H+0 HETATM 207 H UNK 0 1.242 -3.548 7.106 0.00 0.00 H+0 HETATM 208 H UNK 0 0.309 -3.849 8.526 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.988 -5.582 7.526 0.00 0.00 H+0 HETATM 210 H UNK 0 0.757 -6.741 6.129 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.789 -6.486 5.336 0.00 0.00 H+0 HETATM 212 H UNK 0 1.678 -4.730 4.944 0.00 0.00 H+0 HETATM 213 H UNK 0 1.657 -5.624 2.643 0.00 0.00 H+0 HETATM 214 H UNK 0 0.306 -6.697 3.045 0.00 0.00 H+0 HETATM 215 H UNK 0 1.880 -6.922 3.827 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.028 -4.631 3.564 0.00 0.00 H+0 HETATM 217 H UNK 0 0.333 -3.532 3.322 0.00 0.00 H+0 HETATM 218 H UNK 0 0.158 -2.663 5.584 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.866 -1.474 5.492 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.256 -1.664 3.851 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.990 -3.663 3.670 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.064 -3.715 6.011 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.000 -0.819 4.184 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.120 -1.457 3.149 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.822 -2.479 4.532 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.551 -3.124 2.906 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.403 -1.119 2.233 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.140 -2.274 0.434 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.776 0.335 0.124 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.891 -1.105 -0.369 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.039 -1.180 0.976 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.332 1.826 1.053 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.242 0.839 3.108 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.214 2.076 4.035 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.830 3.462 3.010 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.713 2.948 4.281 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.460 1.641 0.785 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.567 3.694 0.288 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 105 3 CONECT 3 2 4 111 CONECT 4 3 5 112 113 CONECT 5 6 4 15 114 CONECT 6 5 7 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 7 10 115 116 CONECT 10 11 12 9 117 CONECT 11 10 118 CONECT 12 13 10 14 CONECT 13 12 CONECT 14 12 119 CONECT 15 16 5 17 120 CONECT 16 15 121 122 123 CONECT 17 64 18 15 124 CONECT 18 17 19 61 125 CONECT 19 18 20 126 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 24 23 127 CONECT 23 22 128 129 130 CONECT 24 22 25 26 131 CONECT 25 24 132 CONECT 26 24 27 133 134 CONECT 27 26 28 135 136 CONECT 28 27 30 29 137 CONECT 29 28 138 139 140 CONECT 30 28 32 31 141 CONECT 31 30 142 CONECT 32 30 34 33 CONECT 33 32 143 144 145 CONECT 34 32 35 146 CONECT 35 34 37 36 147 CONECT 36 35 148 149 150 CONECT 37 35 39 38 151 CONECT 38 37 152 CONECT 39 37 44 40 153 CONECT 40 39 41 154 155 CONECT 41 40 42 43 156 CONECT 42 41 157 158 159 CONECT 43 41 160 161 162 CONECT 44 39 45 163 CONECT 45 44 47 46 CONECT 46 45 CONECT 47 45 48 164 CONECT 48 47 49 165 CONECT 49 48 52 50 51 CONECT 50 49 166 167 168 CONECT 51 49 169 170 171 CONECT 52 49 54 53 CONECT 53 52 CONECT 54 52 56 55 172 CONECT 55 54 173 174 175 CONECT 56 54 58 57 176 CONECT 57 56 177 CONECT 58 56 59 60 178 CONECT 59 58 179 180 181 CONECT 60 58 182 183 184 CONECT 61 18 62 63 185 CONECT 62 61 186 187 188 CONECT 63 61 189 CONECT 64 17 65 CONECT 65 67 64 66 CONECT 66 65 CONECT 67 73 65 68 190 CONECT 68 67 69 70 191 CONECT 69 68 192 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 193 CONECT 73 74 67 194 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 77 74 195 CONECT 77 78 76 196 CONECT 78 79 77 197 CONECT 79 80 78 198 CONECT 80 81 79 199 200 CONECT 81 82 80 201 202 CONECT 82 83 81 203 CONECT 83 84 82 204 CONECT 84 85 83 205 CONECT 85 86 84 206 CONECT 86 87 85 207 208 CONECT 87 107 86 88 209 CONECT 88 89 87 210 211 CONECT 89 90 88 91 212 CONECT 90 89 213 214 215 CONECT 91 92 89 216 217 CONECT 92 107 91 93 218 CONECT 93 92 94 219 220 CONECT 94 93 96 95 221 CONECT 95 94 222 CONECT 96 94 98 97 223 CONECT 97 96 224 225 226 CONECT 98 99 96 100 227 CONECT 99 98 228 CONECT 100 101 98 102 CONECT 101 100 229 230 231 CONECT 102 100 103 232 CONECT 103 104 102 105 233 CONECT 104 103 234 235 236 CONECT 105 106 103 2 237 CONECT 106 105 238 CONECT 107 87 92 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 3 CONECT 112 4 CONECT 113 4 CONECT 114 5 CONECT 115 9 CONECT 116 9 CONECT 117 10 CONECT 118 11 CONECT 119 14 CONECT 120 15 CONECT 121 16 CONECT 122 16 CONECT 123 16 CONECT 124 17 CONECT 125 18 CONECT 126 19 CONECT 127 22 CONECT 128 23 CONECT 129 23 CONECT 130 23 CONECT 131 24 CONECT 132 25 CONECT 133 26 CONECT 134 26 CONECT 135 27 CONECT 136 27 CONECT 137 28 CONECT 138 29 CONECT 139 29 CONECT 140 29 CONECT 141 30 CONECT 142 31 CONECT 143 33 CONECT 144 33 CONECT 145 33 CONECT 146 34 CONECT 147 35 CONECT 148 36 CONECT 149 36 CONECT 150 36 CONECT 151 37 CONECT 152 38 CONECT 153 39 CONECT 154 40 CONECT 155 40 CONECT 156 41 CONECT 157 42 CONECT 158 42 CONECT 159 42 CONECT 160 43 CONECT 161 43 CONECT 162 43 CONECT 163 44 CONECT 164 47 CONECT 165 48 CONECT 166 50 CONECT 167 50 CONECT 168 50 CONECT 169 51 CONECT 170 51 CONECT 171 51 CONECT 172 54 CONECT 173 55 CONECT 174 55 CONECT 175 55 CONECT 176 56 CONECT 177 57 CONECT 178 58 CONECT 179 59 CONECT 180 59 CONECT 181 59 CONECT 182 60 CONECT 183 60 CONECT 184 60 CONECT 185 61 CONECT 186 62 CONECT 187 62 CONECT 188 62 CONECT 189 63 CONECT 190 67 CONECT 191 68 CONECT 192 69 CONECT 193 72 CONECT 194 73 CONECT 195 76 CONECT 196 77 CONECT 197 78 CONECT 198 79 CONECT 199 80 CONECT 200 80 CONECT 201 81 CONECT 202 81 CONECT 203 82 CONECT 204 83 CONECT 205 84 CONECT 206 85 CONECT 207 86 CONECT 208 86 CONECT 209 87 CONECT 210 88 CONECT 211 88 CONECT 212 89 CONECT 213 90 CONECT 214 90 CONECT 215 90 CONECT 216 91 CONECT 217 91 CONECT 218 92 CONECT 219 93 CONECT 220 93 CONECT 221 94 CONECT 222 95 CONECT 223 96 CONECT 224 97 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 99 CONECT 229 101 CONECT 230 101 CONECT 231 101 CONECT 232 102 CONECT 233 103 CONECT 234 104 CONECT 235 104 CONECT 236 104 CONECT 237 105 CONECT 238 106 MASTER 0 0 0 0 0 0 0 0 238 0 478 0 END SMILES for NP0025417 (Chondropsin C)[H]OC(=O)[C@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H] INCHI for NP0025417 (Chondropsin C)InChI=1S/C81H131N3O23/c1-43(2)36-59(82-65(90)34-35-81(17,18)76(98)55(15)69(92)44(3)4)73(96)51(11)40-49(9)70(93)46(6)30-32-60(86)53(13)77(99)84-67(56(16)85)75-54(14)63(106-66(91)42-62(88)78(100)101)33-31-47(7)71(94)48(8)39-50(10)72(95)52(12)61(87)41-58-38-45(5)37-57(105-58)28-26-24-22-20-19-21-23-25-27-29-64(89)83-68(80(104)107-75)74(97)79(102)103/h20,22-27,29,31,34-35,39-40,43-46,48,51-63,67-75,85-88,92-97H,19,21,28,30,32-33,36-38,41-42H2,1-18H3,(H,82,90)(H,83,89)(H,84,99)(H,100,101)(H,102,103)/b22-20-,25-23-,26-24-,29-27-,35-34+,47-31-,49-40+,50-39-/t45-,46+,48+,51-,52+,53-,54+,55+,56-,57-,58+,59+,60-,61-,62-,63+,67+,68+,69+,70-,71+,72+,73-,74-,75-/m1/s1 3D Structure for NP0025417 (Chondropsin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H131N3O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1514.9370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1513.91734 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18R,19S,20S,22Z,24R,25S,26Z,28R,29S,30R,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1S,2R)-2-hydroxy-1-[(2R,3R,6S,7R,8E,10R,11R,12S)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18R,19S,20S,22Z,24R,25S,26Z,28R,29S,30R,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1S,2R)-2-hydroxy-1-[(2R,3R,6S,7R,8E,10R,11R,12S)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H131N3O23/c1-43(2)36-59(82-65(90)34-35-81(17,18)76(98)55(15)69(92)44(3)4)73(96)51(11)40-49(9)70(93)46(6)30-32-60(86)53(13)77(99)84-67(56(16)85)75-54(14)63(106-66(91)42-62(88)78(100)101)33-31-47(7)71(94)48(8)39-50(10)72(95)52(12)61(87)41-58-38-45(5)37-57(105-58)28-26-24-22-20-19-21-23-25-27-29-64(89)83-68(80(104)107-75)74(97)79(102)103/h20,22-27,29,31,34-35,39-40,43-46,48,51-63,67-75,85-88,92-97H,19,21,28,30,32-33,36-38,41-42H2,1-18H3,(H,82,90)(H,83,89)(H,84,99)(H,100,101)(H,102,103)/b22-20-,25-23-,26-24-,29-27-,35-34+,47-31-,49-40+,50-39-/t45-,46+,48+,51-,52+,53-,54+,55+,56-,57-,58+,59+,60-,61-,62-,63+,67+,68+,69+,70-,71+,72+,73-,74-,75-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GEZOROLPTYSTEM-OEBSDPHLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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