Showing NP-Card for JBIR-139 (NP0011151)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:56:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011151 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | JBIR-139 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | JBIR-139 is found in Streptomyces. JBIR-139 was first documented in 2012 (PMID: 23039861). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011151 (JBIR-139)
Mrv1652307012121373D
267274 0 0 0 0 999 V2000
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118267 1 0 0 0 0
M END
3D MOL for NP0011151 (JBIR-139)
RDKit 3D
267274 0 0 0 0 0 0 0 0999 V2000
11.9216 5.1678 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4552 3.7524 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4633 3.5377 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6033 3.6542 -0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0135 4.5572 -1.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0975 5.5147 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4247 4.9819 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2457 3.4589 -1.3452 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4723 2.8223 -1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6268 2.0456 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7571 0.5822 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1402 0.0297 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0164 0.7171 0.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5415 0.4475 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8847 2.1985 0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3593 2.5948 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6015 2.5757 0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3472 3.2142 -2.5168 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7597 1.8169 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3082 4.1388 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8312 2.2085 -0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5653 1.0616 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3707 2.2161 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7446 3.1800 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7321 0.8527 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.2819 0.8724 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6797 -5.2865 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 -5.6743 1.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.3965 3.7425 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.1763 5.5145 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.6740 5.4050 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.6749 2.1694 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1499 0.0014 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.6452 0.0039 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.0528 0.3784 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0881 0.7483 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1211 2.5015 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1991 -6.0228 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -5.2238 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -4.3234 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 -4.0524 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7297 -4.5454 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 -4.8814 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0427 -2.3422 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8529 -4.1410 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2944 -2.4665 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2205 -0.9514 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2326 -1.8577 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8744 -0.1757 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -0.0377 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 0.7719 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8394 1.5270 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2335 1.8220 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5537 0.3750 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 -0.7223 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9351 -0.5333 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.2660 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5410 2.6510 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5518 4.0304 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 5.0998 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5085 5.1113 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7655 5.6997 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4514 7.2024 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0866 8.6222 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0215 6.6219 -5.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3936 7.4828 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3307 5.5965 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3514 5.6039 -6.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0243 5.6309 -5.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1883 4.0648 -5.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1658 3.7886 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3885 4.9245 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6819 4.7561 5.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4146 2.4506 5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1494 2.8314 5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5113 2.1670 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9123 4.2178 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7290 5.9334 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4161 6.8604 4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4202 6.6922 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1385 5.4087 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1928 7.3893 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 3.0723 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 3.2129 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 1.4523 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 2.1792 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 1.2638 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 1.1724 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 3.6011 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 3.8130 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 1.6033 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 2.7672 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 3.9399 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 3.9671 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 1.8933 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 1.3901 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 4.0367 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 2.6912 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 2.0603 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 3.4154 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 4.1468 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 2.5966 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
8 18 1 0
18 19 1 0
18 20 1 0
3 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 2 0
47 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 1
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
82 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
99101 1 0
101102 1 0
101103 1 0
103104 1 0
74105 1 0
105106 1 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 1 0
111112 1 0
112113 1 0
112114 1 0
114115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
119120 2 0
119121 1 0
71122 1 0
20 5 1 0
121 31 1 0
17 10 1 0
58 49 1 0
122 65 1 0
93 76 1 0
103 95 1 0
92 84 1 0
1123 1 0
1124 1 0
1125 1 0
2126 1 0
2127 1 0
3128 1 6
5129 1 6
6130 1 0
6131 1 0
7132 1 0
7133 1 0
8134 1 1
10135 1 1
11136 1 0
11137 1 0
12138 1 0
12139 1 0
13140 1 1
14141 1 0
15142 1 1
16143 1 0
16144 1 0
16145 1 0
18146 1 6
19147 1 0
19148 1 0
19149 1 0
21150 1 6
22151 1 0
22152 1 0
22153 1 0
23154 1 1
24155 1 0
25156 1 1
26157 1 0
26158 1 0
26159 1 0
27160 1 6
28161 1 0
29162 1 6
30163 1 0
30164 1 0
30165 1 0
31166 1 1
32167 1 0
32168 1 0
33169 1 0
34170 1 0
35171 1 0
36172 1 0
37173 1 1
38174 1 0
39175 1 0
39176 1 0
40177 1 1
41178 1 0
42179 1 6
43180 1 0
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44183 1 1
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46185 1 0
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47187 1 1
49188 1 1
51189 1 1
52190 1 0
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53192 1 0
54193 1 1
55194 1 0
56195 1 1
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59198 1 0
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61200 1 0
61201 1 0
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65206 1 1
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68210 1 0
69211 1 1
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72213 1 0
73214 1 0
73215 1 0
74216 1 1
76217 1 1
78218 1 1
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79220 1 0
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80222 1 6
81223 1 0
82224 1 1
84225 1 1
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85227 1 0
86228 1 1
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89231 1 0
90232 1 1
91233 1 0
91234 1 0
91235 1 0
93236 1 6
95237 1 6
97238 1 1
98239 1 0
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100243 1 0
101244 1 1
102245 1 0
103246 1 6
104247 1 0
105248 1 1
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106250 1 0
106251 1 0
107252 1 0
107253 1 0
108254 1 0
108255 1 0
109256 1 1
110257 1 0
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111259 1 0
112260 1 6
113261 1 0
114262 1 0
114263 1 0
115264 1 0
116265 1 0
117266 1 0
118267 1 0
M END
3D SDF for NP0011151 (JBIR-139)
Mrv1652307012121373D
267274 0 0 0 0 999 V2000
11.9216 5.1678 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4552 3.7524 1.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4633 3.5377 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6033 3.6542 -0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0135 4.5572 -1.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0975 5.5147 -0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4247 4.9819 -1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2457 3.4589 -1.3452 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4723 2.8223 -1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6268 2.0456 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7571 0.5822 -0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1402 0.0297 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0164 0.7171 0.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5415 0.4475 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8847 2.1985 0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3593 2.5948 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6015 2.5757 0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3472 3.2142 -2.5168 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7597 1.8169 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3082 4.1388 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8312 2.2085 -0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5653 1.0616 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3707 2.2161 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7446 3.1800 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7321 0.8527 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9382 0.4457 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 0.8724 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2887 1.2489 1.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 -0.4898 0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4416 -1.4448 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 -0.4893 0.6866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5880 -1.8981 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1955 -2.4629 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -3.6576 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -4.7885 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -5.2865 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 -5.6743 1.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0211 -6.8780 0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -4.7121 1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1799 -5.0597 2.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7465 -5.7469 3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -5.9152 1.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2108 -7.0526 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -5.1012 1.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7447 -3.7228 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 -5.3564 -0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0150 -5.4731 -0.3285 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2652 -6.8092 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 -7.3738 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2853 -8.2325 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 -8.4441 2.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3591 -9.2052 3.5038 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9555 -10.4228 2.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3748 -9.1893 2.1204 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1594 -10.5035 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1557 -8.4895 1.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0953 -9.3534 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 -8.2410 -0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6799 -7.7782 -1.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 -8.5935 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1831 -8.0671 -3.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0431 -9.7118 -2.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 -4.5458 -1.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6170 -5.1178 -2.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 -3.7702 -1.0239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9460 -4.1117 -1.8478 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6236 -2.8648 -2.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9328 -3.1890 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7802 -1.9189 -1.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4902 -0.7867 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 -1.5278 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4745 -1.3817 0.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -0.1505 -1.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4400 0.9785 -0.4243 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6885 1.3779 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4672 1.6279 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4940 0.7314 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7326 1.1723 0.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6847 -0.0196 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7066 1.9322 -0.7436 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0243 2.2493 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8757 3.1992 -0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1067 3.4057 -1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4068 4.5452 -2.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2302 5.4932 -2.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7840 6.8099 -3.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7746 7.7300 -3.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6240 6.6243 -4.2857 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4882 7.7155 -4.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4866 5.3796 -4.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0315 5.1368 -5.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8006 4.2731 -3.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9829 3.0730 0.6429 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7365 3.4451 1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3129 4.5970 2.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9681 4.4257 3.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9995 4.2400 4.5716 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2530 2.8074 4.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3024 4.8758 4.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0751 5.2211 5.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9992 6.1422 3.4238 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2039 6.7667 3.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3098 5.7394 2.1395 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6666 6.8887 1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4618 2.1509 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3137 2.2279 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 1.8505 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3584 3.1183 0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0653 2.7117 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1596 3.1928 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 3.3048 0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1459 2.2760 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2258 1.1826 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 2.9096 -0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3975 2.6512 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 3.1183 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 3.2515 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 2.3293 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 0.8977 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 0.2891 -2.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 0.3810 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 -2.4456 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2810 5.6668 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8870 5.7420 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9511 5.1466 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 3.7425 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9853 3.0176 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7629 4.3235 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1272 5.2640 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1763 5.5145 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8758 6.5093 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6740 5.4050 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2292 5.1826 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6998 3.1920 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6749 2.1694 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1499 0.0014 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3092 0.3347 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6452 0.0039 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0853 -1.0409 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0528 0.3784 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5638 0.3326 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5488 2.7009 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0616 1.9521 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4705 2.6347 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9928 3.6272 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9326 3.3248 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5068 1.0994 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5565 1.5555 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8270 1.8065 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0056 2.0791 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5948 1.4260 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6478 0.2453 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0881 0.7483 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1211 2.5015 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 2.8035 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2351 0.1033 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 0.1629 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7454 -0.3098 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2769 1.3360 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 1.6271 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1443 1.0187 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 -0.8834 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 -2.4139 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 -0.9827 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3592 -1.6815 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1763 -0.2774 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -1.8133 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 -2.5615 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -1.8871 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -3.7426 3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 -5.2781 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -5.4429 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -6.0007 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -7.3432 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -4.6254 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -3.7049 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 -4.1451 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -5.4433 4.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -6.3393 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 -6.8610 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -8.0095 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 -7.2743 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9089 -5.2676 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -3.3179 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -4.4977 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 -6.2274 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -5.1550 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 -6.5602 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 -7.4413 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 -8.6597 3.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1300 -9.4922 4.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -10.3084 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0199 -9.1847 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -11.0375 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6187 -7.5538 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -9.6405 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 -9.2645 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1499 -6.8791 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6548 -7.0720 -3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 -8.0056 -4.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9198 -8.7977 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 -3.7390 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 -6.0228 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -5.2238 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -4.3234 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 -4.0524 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7297 -4.5454 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 -4.8814 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0427 -2.3422 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8529 -4.1410 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2944 -2.4665 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2205 -0.9514 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2326 -1.8577 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8744 -0.1757 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -0.0377 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 0.7719 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8394 1.5270 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2335 1.8220 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5537 0.3750 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 -0.7223 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9351 -0.5333 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3262 1.2660 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5410 2.6510 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5518 4.0304 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 5.0998 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5085 5.1113 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7655 5.6997 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4514 7.2024 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0866 8.6222 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0215 6.6219 -5.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3936 7.4828 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3307 5.5965 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3514 5.6039 -6.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0243 5.6309 -5.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1883 4.0648 -5.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1658 3.7886 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3885 4.9245 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6819 4.7561 5.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4146 2.4506 5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1494 2.8314 5.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5113 2.1670 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9123 4.2178 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7290 5.9334 5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4161 6.8604 4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4202 6.6922 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1385 5.4087 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1928 7.3893 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 3.0723 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 3.2129 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 1.4523 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 2.1792 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 1.2638 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 1.1724 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 3.6011 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 3.8130 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 1.6033 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 2.7672 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 3.9399 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 3.9671 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 1.8933 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 1.3901 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 4.0367 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 2.6912 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 2.0603 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 3.4154 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 4.1468 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 2.5966 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
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44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
47 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
82 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
74105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
71122 1 0 0 0 0
20 5 1 0 0 0 0
121 31 1 0 0 0 0
17 10 1 0 0 0 0
58 49 1 0 0 0 0
122 65 1 0 0 0 0
93 76 1 0 0 0 0
103 95 1 0 0 0 0
92 84 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
2126 1 0 0 0 0
2127 1 0 0 0 0
3128 1 6 0 0 0
5129 1 6 0 0 0
6130 1 0 0 0 0
6131 1 0 0 0 0
7132 1 0 0 0 0
7133 1 0 0 0 0
8134 1 1 0 0 0
10135 1 1 0 0 0
11136 1 0 0 0 0
11137 1 0 0 0 0
12138 1 0 0 0 0
12139 1 0 0 0 0
13140 1 1 0 0 0
14141 1 0 0 0 0
15142 1 1 0 0 0
16143 1 0 0 0 0
16144 1 0 0 0 0
16145 1 0 0 0 0
18146 1 6 0 0 0
19147 1 0 0 0 0
19148 1 0 0 0 0
19149 1 0 0 0 0
21150 1 6 0 0 0
22151 1 0 0 0 0
22152 1 0 0 0 0
22153 1 0 0 0 0
23154 1 1 0 0 0
24155 1 0 0 0 0
25156 1 1 0 0 0
26157 1 0 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
27160 1 6 0 0 0
28161 1 0 0 0 0
29162 1 6 0 0 0
30163 1 0 0 0 0
30164 1 0 0 0 0
30165 1 0 0 0 0
31166 1 1 0 0 0
32167 1 0 0 0 0
32168 1 0 0 0 0
33169 1 0 0 0 0
34170 1 0 0 0 0
35171 1 0 0 0 0
36172 1 0 0 0 0
37173 1 1 0 0 0
38174 1 0 0 0 0
39175 1 0 0 0 0
39176 1 0 0 0 0
40177 1 1 0 0 0
41178 1 0 0 0 0
42179 1 6 0 0 0
43180 1 0 0 0 0
43181 1 0 0 0 0
43182 1 0 0 0 0
44183 1 1 0 0 0
45184 1 0 0 0 0
46185 1 0 0 0 0
46186 1 0 0 0 0
47187 1 1 0 0 0
49188 1 1 0 0 0
51189 1 1 0 0 0
52190 1 0 0 0 0
52191 1 0 0 0 0
53192 1 0 0 0 0
54193 1 1 0 0 0
55194 1 0 0 0 0
56195 1 1 0 0 0
57196 1 0 0 0 0
58197 1 6 0 0 0
59198 1 0 0 0 0
61199 1 0 0 0 0
61200 1 0 0 0 0
61201 1 0 0 0 0
63202 1 6 0 0 0
64203 1 0 0 0 0
64204 1 0 0 0 0
64205 1 0 0 0 0
65206 1 1 0 0 0
66207 1 0 0 0 0
66208 1 0 0 0 0
67209 1 6 0 0 0
68210 1 0 0 0 0
69211 1 1 0 0 0
70212 1 0 0 0 0
72213 1 0 0 0 0
73214 1 0 0 0 0
73215 1 0 0 0 0
74216 1 1 0 0 0
76217 1 1 0 0 0
78218 1 1 0 0 0
79219 1 0 0 0 0
79220 1 0 0 0 0
79221 1 0 0 0 0
80222 1 6 0 0 0
81223 1 0 0 0 0
82224 1 1 0 0 0
84225 1 1 0 0 0
85226 1 0 0 0 0
85227 1 0 0 0 0
86228 1 1 0 0 0
87229 1 0 0 0 0
88230 1 6 0 0 0
89231 1 0 0 0 0
90232 1 1 0 0 0
91233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
93236 1 6 0 0 0
95237 1 6 0 0 0
97238 1 1 0 0 0
98239 1 0 0 0 0
98240 1 0 0 0 0
98241 1 0 0 0 0
99242 1 6 0 0 0
100243 1 0 0 0 0
101244 1 1 0 0 0
102245 1 0 0 0 0
103246 1 6 0 0 0
104247 1 0 0 0 0
105248 1 1 0 0 0
106249 1 0 0 0 0
106250 1 0 0 0 0
106251 1 0 0 0 0
107252 1 0 0 0 0
107253 1 0 0 0 0
108254 1 0 0 0 0
108255 1 0 0 0 0
109256 1 1 0 0 0
110257 1 0 0 0 0
111258 1 0 0 0 0
111259 1 0 0 0 0
112260 1 6 0 0 0
113261 1 0 0 0 0
114262 1 0 0 0 0
114263 1 0 0 0 0
115264 1 0 0 0 0
116265 1 0 0 0 0
117266 1 0 0 0 0
118267 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011151
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16-,19-15-,22-17-,24-20-/t38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79+,80-,81+,82-,83+,84+,85+/m1/s1
> <INCHI_KEY>
NZFSPTVIJKCDEB-ZSHOVRMUSA-N
> <FORMULA>
C85H145NO36
> <MOLECULAR_WEIGHT>
1757.066
> <EXACT_MASS>
1755.954629993
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
267
> <JCHEM_AVERAGE_POLARIZABILITY>
187.94694322589285
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-2-{[(1S,2R,3S,5S,6R,7S,9R,10Z,12Z,15S,18Z,20Z,23R,25S,28R,29S,31S,32S,33R)-29-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,3S,4S,5S,6S,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_LOGP>
-1.1838442643333356
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.955554900081811
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.90515714766983
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294462496
> <JCHEM_POLAR_SURFACE_AREA>
579.9900000000004
> <JCHEM_REFRACTIVITY>
432.7358999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R,6R)-2-{[(1S,2R,3S,5S,6R,7S,9R,10Z,12Z,15S,18Z,20Z,23R,25S,28R,29S,31S,32S,33R)-29-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,3S,4S,5S,6S,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011151 (JBIR-139)
RDKit 3D
267274 0 0 0 0 0 0 0 0999 V2000
11.9216 5.1678 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
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118267 1 0
M END
PDB for NP0011151 (JBIR-139)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 11.922 5.168 2.075 0.00 0.00 C+0 HETATM 2 C UNK 0 11.455 3.752 1.738 0.00 0.00 C+0 HETATM 3 C UNK 0 11.463 3.538 0.248 0.00 0.00 C+0 HETATM 4 O UNK 0 12.603 3.654 -0.402 0.00 0.00 O+0 HETATM 5 C UNK 0 13.014 4.557 -1.263 0.00 0.00 C+0 HETATM 6 C UNK 0 14.098 5.515 -0.743 0.00 0.00 C+0 HETATM 7 C UNK 0 15.425 4.982 -1.241 0.00 0.00 C+0 HETATM 8 C UNK 0 15.246 3.459 -1.345 0.00 0.00 C+0 HETATM 9 O UNK 0 16.472 2.822 -1.403 0.00 0.00 O+0 HETATM 10 C UNK 0 16.627 2.046 -0.257 0.00 0.00 C+0 HETATM 11 C UNK 0 16.757 0.582 -0.510 0.00 0.00 C+0 HETATM 12 C UNK 0 18.140 0.030 -0.463 0.00 0.00 C+0 HETATM 13 C UNK 0 19.016 0.717 0.573 0.00 0.00 C+0 HETATM 14 O UNK 0 18.541 0.448 1.854 0.00 0.00 O+0 HETATM 15 C UNK 0 18.885 2.199 0.312 0.00 0.00 C+0 HETATM 16 C UNK 0 19.359 2.595 -1.048 0.00 0.00 C+0 HETATM 17 O UNK 0 17.602 2.576 0.593 0.00 0.00 O+0 HETATM 18 C UNK 0 14.347 3.214 -2.517 0.00 0.00 C+0 HETATM 19 C UNK 0 13.760 1.817 -2.487 0.00 0.00 C+0 HETATM 20 O UNK 0 13.308 4.139 -2.546 0.00 0.00 O+0 HETATM 21 C UNK 0 10.831 2.208 -0.079 0.00 0.00 C+0 HETATM 22 C UNK 0 11.565 1.062 0.577 0.00 0.00 C+0 HETATM 23 C UNK 0 9.371 2.216 0.196 0.00 0.00 C+0 HETATM 24 O UNK 0 8.745 3.180 -0.585 0.00 0.00 O+0 HETATM 25 C UNK 0 8.732 0.853 0.008 0.00 0.00 C+0 HETATM 26 C UNK 0 8.938 0.446 -1.429 0.00 0.00 C+0 HETATM 27 C UNK 0 7.282 0.872 0.428 0.00 0.00 C+0 HETATM 28 O UNK 0 7.289 1.249 1.792 0.00 0.00 O+0 HETATM 29 C UNK 0 6.634 -0.490 0.278 0.00 0.00 C+0 HETATM 30 C UNK 0 7.442 -1.445 1.160 0.00 0.00 C+0 HETATM 31 C UNK 0 5.176 -0.489 0.687 0.00 0.00 C+0 HETATM 32 C UNK 0 4.588 -1.898 0.557 0.00 0.00 C+0 HETATM 33 C UNK 0 4.196 -2.463 1.882 0.00 0.00 C+0 HETATM 34 C UNK 0 4.609 -3.658 2.271 0.00 0.00 C+0 HETATM 35 C UNK 0 4.734 -4.789 1.399 0.00 0.00 C+0 HETATM 36 C UNK 0 3.680 -5.287 0.776 0.00 0.00 C+0 HETATM 37 C UNK 0 2.434 -5.674 1.464 0.00 0.00 C+0 HETATM 38 O UNK 0 2.021 -6.878 0.832 0.00 0.00 O+0 HETATM 39 C UNK 0 1.300 -4.712 1.368 0.00 0.00 C+0 HETATM 40 C UNK 0 0.180 -5.060 2.333 0.00 0.00 C+0 HETATM 41 O UNK 0 0.747 -5.747 3.403 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.891 -5.915 1.698 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.211 -7.053 2.580 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.055 -5.101 1.231 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.745 -3.723 1.350 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.493 -5.356 -0.156 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.015 -5.473 -0.329 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.265 -6.809 -0.482 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.070 -7.374 0.496 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.285 -8.232 1.332 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.119 -8.444 2.447 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.359 -9.205 3.504 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.955 -10.423 2.935 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.375 -9.189 2.120 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.159 -10.504 1.720 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.156 -8.489 1.014 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.095 -9.353 0.485 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.114 -8.241 -0.089 0.00 0.00 C+0 HETATM 59 N UNK 0 -6.680 -7.778 -1.311 0.00 0.00 N+0 HETATM 60 C UNK 0 -6.590 -8.594 -2.468 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.183 -8.067 -3.735 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.043 -9.712 -2.471 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.499 -4.546 -1.390 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.617 -5.118 -2.761 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.751 -3.770 -1.024 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.946 -4.112 -1.848 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.624 -2.865 -2.406 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.933 -3.189 -2.816 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.780 -1.919 -1.219 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.490 -0.787 -1.579 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.415 -1.528 -0.760 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.474 -1.382 0.648 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.010 -0.151 -1.268 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.440 0.979 -0.424 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.689 1.378 -0.404 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.467 1.628 0.674 0.00 0.00 C+0 HETATM 77 O UNK 0 -9.494 0.731 0.884 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.733 1.172 0.544 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.685 -0.020 0.289 0.00 0.00 C+0 HETATM 80 C UNK 0 -10.707 1.932 -0.744 0.00 0.00 C+0 HETATM 81 O UNK 0 -12.024 2.249 -1.109 0.00 0.00 O+0 HETATM 82 C UNK 0 -9.876 3.199 -0.595 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.107 3.406 -1.734 0.00 0.00 O+0 HETATM 84 C UNK 0 -9.407 4.545 -2.431 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.230 5.493 -2.544 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.784 6.810 -3.052 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.775 7.730 -3.329 0.00 0.00 O+0 HETATM 88 C UNK 0 -9.624 6.624 -4.286 0.00 0.00 C+0 HETATM 89 O UNK 0 -10.488 7.715 -4.378 0.00 0.00 O+0 HETATM 90 C UNK 0 -10.487 5.380 -4.222 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.031 5.137 -5.618 0.00 0.00 C+0 HETATM 92 O UNK 0 -9.801 4.273 -3.745 0.00 0.00 O+0 HETATM 93 C UNK 0 -8.983 3.073 0.643 0.00 0.00 C+0 HETATM 94 O UNK 0 -9.736 3.445 1.727 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.313 4.597 2.374 0.00 0.00 C+0 HETATM 96 O UNK 0 -8.968 4.426 3.680 0.00 0.00 O+0 HETATM 97 C UNK 0 -9.999 4.240 4.572 0.00 0.00 C+0 HETATM 98 C UNK 0 -10.253 2.807 4.950 0.00 0.00 C+0 HETATM 99 C UNK 0 -11.302 4.876 4.174 0.00 0.00 C+0 HETATM 100 O UNK 0 -12.075 5.221 5.289 0.00 0.00 O+0 HETATM 101 C UNK 0 -10.999 6.142 3.424 0.00 0.00 C+0 HETATM 102 O UNK 0 -12.204 6.767 3.060 0.00 0.00 O+0 HETATM 103 C UNK 0 -10.310 5.739 2.139 0.00 0.00 C+0 HETATM 104 O UNK 0 -9.667 6.889 1.667 0.00 0.00 O+0 HETATM 105 C UNK 0 -5.462 2.151 -0.793 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.314 2.228 -2.294 0.00 0.00 C+0 HETATM 107 C UNK 0 -4.089 1.851 -0.236 0.00 0.00 C+0 HETATM 108 C UNK 0 -3.358 3.118 0.148 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.065 2.712 0.836 0.00 0.00 C+0 HETATM 110 O UNK 0 -2.160 3.193 2.141 0.00 0.00 O+0 HETATM 111 C UNK 0 -0.863 3.305 0.183 0.00 0.00 C+0 HETATM 112 C UNK 0 0.146 2.276 -0.284 0.00 0.00 C+0 HETATM 113 O UNK 0 0.226 1.183 0.580 0.00 0.00 O+0 HETATM 114 C UNK 0 1.483 2.910 -0.511 0.00 0.00 C+0 HETATM 115 C UNK 0 2.397 2.651 0.630 0.00 0.00 C+0 HETATM 116 C UNK 0 3.632 3.118 0.667 0.00 0.00 C+0 HETATM 117 C UNK 0 4.405 3.252 -0.551 0.00 0.00 C+0 HETATM 118 C UNK 0 4.417 2.329 -1.497 0.00 0.00 C+0 HETATM 119 C UNK 0 4.148 0.898 -1.179 0.00 0.00 C+0 HETATM 120 O UNK 0 3.696 0.289 -2.235 0.00 0.00 O+0 HETATM 121 O UNK 0 4.358 0.381 0.023 0.00 0.00 O+0 HETATM 122 O UNK 0 -5.432 -2.446 -1.014 0.00 0.00 O+0 HETATM 123 H UNK 0 11.281 5.667 2.817 0.00 0.00 H+0 HETATM 124 H UNK 0 11.887 5.742 1.120 0.00 0.00 H+0 HETATM 125 H UNK 0 12.951 5.147 2.481 0.00 0.00 H+0 HETATM 126 H UNK 0 10.396 3.743 2.070 0.00 0.00 H+0 HETATM 127 H UNK 0 11.985 3.018 2.324 0.00 0.00 H+0 HETATM 128 H UNK 0 10.763 4.324 -0.127 0.00 0.00 H+0 HETATM 129 H UNK 0 12.127 5.264 -1.407 0.00 0.00 H+0 HETATM 130 H UNK 0 14.176 5.515 0.349 0.00 0.00 H+0 HETATM 131 H UNK 0 13.876 6.509 -1.174 0.00 0.00 H+0 HETATM 132 H UNK 0 15.674 5.405 -2.246 0.00 0.00 H+0 HETATM 133 H UNK 0 16.229 5.183 -0.502 0.00 0.00 H+0 HETATM 134 H UNK 0 14.700 3.192 -0.418 0.00 0.00 H+0 HETATM 135 H UNK 0 15.675 2.169 0.342 0.00 0.00 H+0 HETATM 136 H UNK 0 16.150 0.001 0.248 0.00 0.00 H+0 HETATM 137 H UNK 0 16.309 0.335 -1.500 0.00 0.00 H+0 HETATM 138 H UNK 0 18.645 0.004 -1.451 0.00 0.00 H+0 HETATM 139 H UNK 0 18.085 -1.041 -0.146 0.00 0.00 H+0 HETATM 140 H UNK 0 20.053 0.378 0.453 0.00 0.00 H+0 HETATM 141 H UNK 0 17.564 0.333 1.841 0.00 0.00 H+0 HETATM 142 H UNK 0 19.549 2.701 1.047 0.00 0.00 H+0 HETATM 143 H UNK 0 19.062 1.952 -1.874 0.00 0.00 H+0 HETATM 144 H UNK 0 20.471 2.635 -1.042 0.00 0.00 H+0 HETATM 145 H UNK 0 18.993 3.627 -1.253 0.00 0.00 H+0 HETATM 146 H UNK 0 14.933 3.325 -3.486 0.00 0.00 H+0 HETATM 147 H UNK 0 14.507 1.099 -2.924 0.00 0.00 H+0 HETATM 148 H UNK 0 13.556 1.556 -1.438 0.00 0.00 H+0 HETATM 149 H UNK 0 12.827 1.807 -3.073 0.00 0.00 H+0 HETATM 150 H UNK 0 11.006 2.079 -1.194 0.00 0.00 H+0 HETATM 151 H UNK 0 12.595 1.426 0.798 0.00 0.00 H+0 HETATM 152 H UNK 0 11.648 0.245 -0.138 0.00 0.00 H+0 HETATM 153 H UNK 0 11.088 0.748 1.528 0.00 0.00 H+0 HETATM 154 H UNK 0 9.121 2.502 1.253 0.00 0.00 H+0 HETATM 155 H UNK 0 8.111 2.804 -1.243 0.00 0.00 H+0 HETATM 156 H UNK 0 9.235 0.103 0.686 0.00 0.00 H+0 HETATM 157 H UNK 0 7.976 0.163 -1.865 0.00 0.00 H+0 HETATM 158 H UNK 0 9.745 -0.310 -1.533 0.00 0.00 H+0 HETATM 159 H UNK 0 9.277 1.336 -2.041 0.00 0.00 H+0 HETATM 160 H UNK 0 6.772 1.627 -0.186 0.00 0.00 H+0 HETATM 161 H UNK 0 8.144 1.019 2.234 0.00 0.00 H+0 HETATM 162 H UNK 0 6.686 -0.883 -0.739 0.00 0.00 H+0 HETATM 163 H UNK 0 6.956 -2.414 1.295 0.00 0.00 H+0 HETATM 164 H UNK 0 7.816 -0.983 2.077 0.00 0.00 H+0 HETATM 165 H UNK 0 8.359 -1.682 0.532 0.00 0.00 H+0 HETATM 166 H UNK 0 5.176 -0.277 1.792 0.00 0.00 H+0 HETATM 167 H UNK 0 3.667 -1.813 -0.043 0.00 0.00 H+0 HETATM 168 H UNK 0 5.285 -2.562 0.006 0.00 0.00 H+0 HETATM 169 H UNK 0 3.574 -1.887 2.515 0.00 0.00 H+0 HETATM 170 H UNK 0 4.897 -3.743 3.332 0.00 0.00 H+0 HETATM 171 H UNK 0 5.729 -5.278 1.250 0.00 0.00 H+0 HETATM 172 H UNK 0 3.733 -5.443 -0.301 0.00 0.00 H+0 HETATM 173 H UNK 0 2.615 -6.001 2.530 0.00 0.00 H+0 HETATM 174 H UNK 0 2.789 -7.343 0.416 0.00 0.00 H+0 HETATM 175 H UNK 0 0.977 -4.625 0.325 0.00 0.00 H+0 HETATM 176 H UNK 0 1.654 -3.705 1.676 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.274 -4.145 2.715 0.00 0.00 H+0 HETATM 178 H UNK 0 0.374 -5.443 4.248 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.396 -6.339 0.769 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.136 -6.861 3.189 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.412 -8.009 2.065 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.421 -7.274 3.331 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.909 -5.268 1.918 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.630 -3.318 0.445 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.188 -4.498 -0.789 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.986 -6.227 -0.640 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.532 -5.155 0.616 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.457 -6.560 1.169 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.426 -7.441 2.819 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.528 -8.660 3.952 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.130 -9.492 4.278 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.695 -10.308 1.988 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.020 -9.185 3.011 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.959 -11.037 1.981 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.619 -7.554 1.325 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.771 -9.640 1.141 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.670 -9.264 -0.256 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.150 -6.879 -1.345 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.655 -7.072 -3.607 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.344 -8.006 -4.474 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.920 -8.798 -4.135 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.680 -3.739 -1.501 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.199 -6.023 -2.878 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.581 -5.224 -3.232 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.080 -4.323 -3.409 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.931 -4.052 0.068 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.730 -4.545 -1.148 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.817 -4.881 -2.611 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.043 -2.342 -3.159 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.853 -4.141 -3.141 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.294 -2.466 -0.395 0.00 0.00 H+0 HETATM 212 H UNK 0 -9.220 -0.951 -2.206 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.233 -1.858 1.041 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.874 -0.176 -1.232 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.222 -0.038 -2.351 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.111 0.772 0.611 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.839 1.527 1.567 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.233 1.822 1.310 0.00 0.00 H+0 HETATM 219 H UNK 0 -12.554 0.375 -0.238 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.156 -0.722 -0.394 0.00 0.00 H+0 HETATM 221 H UNK 0 -11.935 -0.533 1.214 0.00 0.00 H+0 HETATM 222 H UNK 0 -10.326 1.266 -1.541 0.00 0.00 H+0 HETATM 223 H UNK 0 -12.541 2.651 -0.387 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.552 4.030 -0.457 0.00 0.00 H+0 HETATM 225 H UNK 0 -10.232 5.100 -1.950 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.508 5.111 -3.308 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.766 5.700 -1.567 0.00 0.00 H+0 HETATM 228 H UNK 0 -9.451 7.202 -2.248 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.087 8.622 -3.026 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.021 6.622 -5.221 0.00 0.00 H+0 HETATM 231 H UNK 0 -11.394 7.483 -4.031 0.00 0.00 H+0 HETATM 232 H UNK 0 -11.331 5.596 -3.531 0.00 0.00 H+0 HETATM 233 H UNK 0 -10.351 5.604 -6.358 0.00 0.00 H+0 HETATM 234 H UNK 0 -12.024 5.631 -5.709 0.00 0.00 H+0 HETATM 235 H UNK 0 -11.188 4.065 -5.769 0.00 0.00 H+0 HETATM 236 H UNK 0 -8.166 3.789 0.516 0.00 0.00 H+0 HETATM 237 H UNK 0 -8.389 4.925 1.810 0.00 0.00 H+0 HETATM 238 H UNK 0 -9.682 4.756 5.526 0.00 0.00 H+0 HETATM 239 H UNK 0 -9.415 2.451 5.568 0.00 0.00 H+0 HETATM 240 H UNK 0 -11.149 2.831 5.630 0.00 0.00 H+0 HETATM 241 H UNK 0 -10.511 2.167 4.105 0.00 0.00 H+0 HETATM 242 H UNK 0 -11.912 4.218 3.535 0.00 0.00 H+0 HETATM 243 H UNK 0 -12.729 5.933 5.014 0.00 0.00 H+0 HETATM 244 H UNK 0 -10.416 6.860 4.030 0.00 0.00 H+0 HETATM 245 H UNK 0 -12.420 6.692 2.117 0.00 0.00 H+0 HETATM 246 H UNK 0 -11.139 5.409 1.448 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.193 7.389 1.017 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.808 3.072 -0.328 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.804 3.213 -2.491 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.656 1.452 -2.696 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.291 2.179 -2.816 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.454 1.264 -0.949 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.238 1.172 0.643 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.054 3.601 -0.820 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.972 3.813 0.717 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.947 1.603 0.866 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.506 2.767 2.751 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.110 3.940 -0.695 0.00 0.00 H+0 HETATM 259 H UNK 0 -0.345 3.967 0.902 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.203 1.893 -1.264 0.00 0.00 H+0 HETATM 261 H UNK 0 0.012 1.390 1.508 0.00 0.00 H+0 HETATM 262 H UNK 0 1.345 4.037 -0.509 0.00 0.00 H+0 HETATM 263 H UNK 0 1.908 2.691 -1.495 0.00 0.00 H+0 HETATM 264 H UNK 0 2.024 2.060 1.454 0.00 0.00 H+0 HETATM 265 H UNK 0 4.084 3.415 1.609 0.00 0.00 H+0 HETATM 266 H UNK 0 5.028 4.147 -0.724 0.00 0.00 H+0 HETATM 267 H UNK 0 4.623 2.597 -2.516 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 127 CONECT 3 2 4 21 128 CONECT 4 3 5 CONECT 5 4 6 20 129 CONECT 6 5 7 130 131 CONECT 7 6 8 132 133 CONECT 8 7 9 18 134 CONECT 9 8 10 CONECT 10 9 11 17 135 CONECT 11 10 12 136 137 CONECT 12 11 13 138 139 CONECT 13 12 14 15 140 CONECT 14 13 141 CONECT 15 13 16 17 142 CONECT 16 15 143 144 145 CONECT 17 15 10 CONECT 18 8 19 20 146 CONECT 19 18 147 148 149 CONECT 20 18 5 CONECT 21 3 22 23 150 CONECT 22 21 151 152 153 CONECT 23 21 24 25 154 CONECT 24 23 155 CONECT 25 23 26 27 156 CONECT 26 25 157 158 159 CONECT 27 25 28 29 160 CONECT 28 27 161 CONECT 29 27 30 31 162 CONECT 30 29 163 164 165 CONECT 31 29 32 121 166 CONECT 32 31 33 167 168 CONECT 33 32 34 169 CONECT 34 33 35 170 CONECT 35 34 36 171 CONECT 36 35 37 172 CONECT 37 36 38 39 173 CONECT 38 37 174 CONECT 39 37 40 175 176 CONECT 40 39 41 42 177 CONECT 41 40 178 CONECT 42 40 43 44 179 CONECT 43 42 180 181 182 CONECT 44 42 45 46 183 CONECT 45 44 184 CONECT 46 44 47 185 186 CONECT 47 46 48 63 187 CONECT 48 47 49 CONECT 49 48 50 58 188 CONECT 50 49 51 CONECT 51 50 52 54 189 CONECT 52 51 53 190 191 CONECT 53 52 192 CONECT 54 51 55 56 193 CONECT 55 54 194 CONECT 56 54 57 58 195 CONECT 57 56 196 CONECT 58 56 59 49 197 CONECT 59 58 60 198 CONECT 60 59 61 62 CONECT 61 60 199 200 201 CONECT 62 60 CONECT 63 47 64 65 202 CONECT 64 63 203 204 205 CONECT 65 63 66 122 206 CONECT 66 65 67 207 208 CONECT 67 66 68 69 209 CONECT 68 67 210 CONECT 69 67 70 71 211 CONECT 70 69 212 CONECT 71 69 72 73 122 CONECT 72 71 213 CONECT 73 71 74 214 215 CONECT 74 73 75 105 216 CONECT 75 74 76 CONECT 76 75 77 93 217 CONECT 77 76 78 CONECT 78 77 79 80 218 CONECT 79 78 219 220 221 CONECT 80 78 81 82 222 CONECT 81 80 223 CONECT 82 80 83 93 224 CONECT 83 82 84 CONECT 84 83 85 92 225 CONECT 85 84 86 226 227 CONECT 86 85 87 88 228 CONECT 87 86 229 CONECT 88 86 89 90 230 CONECT 89 88 231 CONECT 90 88 91 92 232 CONECT 91 90 233 234 235 CONECT 92 90 84 CONECT 93 82 94 76 236 CONECT 94 93 95 CONECT 95 94 96 103 237 CONECT 96 95 97 CONECT 97 96 98 99 238 CONECT 98 97 239 240 241 CONECT 99 97 100 101 242 CONECT 100 99 243 CONECT 101 99 102 103 244 CONECT 102 101 245 CONECT 103 101 104 95 246 CONECT 104 103 247 CONECT 105 74 106 107 248 CONECT 106 105 249 250 251 CONECT 107 105 108 252 253 CONECT 108 107 109 254 255 CONECT 109 108 110 111 256 CONECT 110 109 257 CONECT 111 109 112 258 259 CONECT 112 111 113 114 260 CONECT 113 112 261 CONECT 114 112 115 262 263 CONECT 115 114 116 264 CONECT 116 115 117 265 CONECT 117 116 118 266 CONECT 118 117 119 267 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 31 CONECT 122 71 65 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 2 CONECT 128 3 CONECT 129 5 CONECT 130 6 CONECT 131 6 CONECT 132 7 CONECT 133 7 CONECT 134 8 CONECT 135 10 CONECT 136 11 CONECT 137 11 CONECT 138 12 CONECT 139 12 CONECT 140 13 CONECT 141 14 CONECT 142 15 CONECT 143 16 CONECT 144 16 CONECT 145 16 CONECT 146 18 CONECT 147 19 CONECT 148 19 CONECT 149 19 CONECT 150 21 CONECT 151 22 CONECT 152 22 CONECT 153 22 CONECT 154 23 CONECT 155 24 CONECT 156 25 CONECT 157 26 CONECT 158 26 CONECT 159 26 CONECT 160 27 CONECT 161 28 CONECT 162 29 CONECT 163 30 CONECT 164 30 CONECT 165 30 CONECT 166 31 CONECT 167 32 CONECT 168 32 CONECT 169 33 CONECT 170 34 CONECT 171 35 CONECT 172 36 CONECT 173 37 CONECT 174 38 CONECT 175 39 CONECT 176 39 CONECT 177 40 CONECT 178 41 CONECT 179 42 CONECT 180 43 CONECT 181 43 CONECT 182 43 CONECT 183 44 CONECT 184 45 CONECT 185 46 CONECT 186 46 CONECT 187 47 CONECT 188 49 CONECT 189 51 CONECT 190 52 CONECT 191 52 CONECT 192 53 CONECT 193 54 CONECT 194 55 CONECT 195 56 CONECT 196 57 CONECT 197 58 CONECT 198 59 CONECT 199 61 CONECT 200 61 CONECT 201 61 CONECT 202 63 CONECT 203 64 CONECT 204 64 CONECT 205 64 CONECT 206 65 CONECT 207 66 CONECT 208 66 CONECT 209 67 CONECT 210 68 CONECT 211 69 CONECT 212 70 CONECT 213 72 CONECT 214 73 CONECT 215 73 CONECT 216 74 CONECT 217 76 CONECT 218 78 CONECT 219 79 CONECT 220 79 CONECT 221 79 CONECT 222 80 CONECT 223 81 CONECT 224 82 CONECT 225 84 CONECT 226 85 CONECT 227 85 CONECT 228 86 CONECT 229 87 CONECT 230 88 CONECT 231 89 CONECT 232 90 CONECT 233 91 CONECT 234 91 CONECT 235 91 CONECT 236 93 CONECT 237 95 CONECT 238 97 CONECT 239 98 CONECT 240 98 CONECT 241 98 CONECT 242 99 CONECT 243 100 CONECT 244 101 CONECT 245 102 CONECT 246 103 CONECT 247 104 CONECT 248 105 CONECT 249 106 CONECT 250 106 CONECT 251 106 CONECT 252 107 CONECT 253 107 CONECT 254 108 CONECT 255 108 CONECT 256 109 CONECT 257 110 CONECT 258 111 CONECT 259 111 CONECT 260 112 CONECT 261 113 CONECT 262 114 CONECT 263 114 CONECT 264 115 CONECT 265 116 CONECT 266 117 CONECT 267 118 MASTER 0 0 0 0 0 0 0 0 267 0 548 0 END SMILES for NP0011151 (JBIR-139)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0011151 (JBIR-139)InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16-,19-15-,22-17-,24-20-/t38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79+,80-,81+,82-,83+,84+,85+/m1/s1 3D Structure for NP0011151 (JBIR-139) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C85H145NO36 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1757.0660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1755.95463 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,5R,6R)-2-{[(1S,2R,3S,5S,6R,7S,9R,10Z,12Z,15S,18Z,20Z,23R,25S,28R,29S,31S,32S,33R)-29-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,3S,4S,5S,6S,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,5R,6R)-2-{[(1S,2R,3S,5S,6R,7S,9R,10Z,12Z,15S,18Z,20Z,23R,25S,28R,29S,31S,32S,33R)-29-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,3S,4S,5S,6S,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1C\C=C/C=C\C(O)CC(O)C(C)C(O)CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C\C=C/C=C\C(=O)O1)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16-,19-15-,22-17-,24-20-/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NZFSPTVIJKCDEB-ZSHOVRMUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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