13GZJ_EVS_A_1000
2  RCSB PDB12061708493D
3Coordinates from PDB:3GZJ:A:1000 Model:1 without hydrogens
4 22 26  0  0  0  0            999 V2000
5  -29.1860   -2.6170   52.2110   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -27.9580   -2.0830   52.9620   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -26.7070   -2.4270   52.4190   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -25.4710   -1.9710   52.9900   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -24.3410   -2.1440   52.0140   N 0  0  0  0  0  0  0  0  0  0  0  0
10  -24.7320   -1.4440   50.7530   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -23.5810   -1.4840   49.6670   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -22.9750   -2.7840   49.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -22.1060   -3.2410   48.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -21.5190   -2.6430   47.6620   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -20.6230   -3.3300   46.8250   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -20.3530   -4.6610   47.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -21.0040   -5.2120   48.2580   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -21.8670   -4.5120   49.0150   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -22.5670   -4.8380   50.1090   N 0  0  0  0  0  0  0  0  0  0  0  0
20  -23.2720   -3.7810   50.4880   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -24.1840   -3.5990   51.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
22  -25.5610   -4.2560   51.3400   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -26.6190   -3.1270   51.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -26.1970   -1.9280   50.3540   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -26.7500   -1.9270   48.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -28.1770   -2.2540   48.9790   O 0  0  0  0  0  0  0  0  0  0  0  0
27  1  2  1  0  0  0  0
28  2  3  2  0  0  0  0
29  3  4  1  0  0  0  0
30  3 19  1  0  0  0  0
31  4  5  1  0  0  0  0
32  5  6  1  0  0  0  0
33  5 17  1  0  0  0  0
34  6  7  1  0  0  0  0
35  6 20  1  0  0  0  0
36  7  8  1  0  0  0  0
37  8  9  1  0  0  0  0
38  8 16  2  0  0  0  0
39  9 10  2  0  0  0  0
40  9 14  1  0  0  0  0
41 10 11  1  0  0  0  0
42 11 12  2  0  0  0  0
43 12 13  1  0  0  0  0
44 13 14  2  0  0  0  0
45 14 15  1  0  0  0  0
46 15 16  1  0  0  0  0
47 16 17  1  0  0  0  0
48 17 18  1  0  0  0  0
49 18 19  1  0  0  0  0
50 19 20  1  0  0  0  0
51 20 21  1  0  0  0  0
52 21 22  2  0  0  0  0
53A    1
54CAA
55A    2
56CAE
57A    3
58CAP
59A    4
60CAK
61A    5
62NAY
63A    6
64CAX
65A    7
66CAL
67A    8
68CAR
69A    9
70CAU
71A   10
72CAJ
73A   11
74CAH
75A   12
76CAG
77A   13
78CAI
79A   14
80CAT
81A   15
82NAN
83A   16
84CAS
85A   17
86CAW
87A   18
88CAM
89A   19
90CAV
91A   20
92CAZ
93A   21
94CAF
95A   22
96OAC
97M  END
98>  <InstanceId>
993GZJ_EVS_A_1000
100
101>  <ChemCompId>
102EVS
103
104>  <PdbId>
1053GZJ
106
107>  <ChainId>
108A
109
110>  <ResidueNumber>
1111000
112
113>  <InsertionCode>
114
115
116>  <Model>
1171
118
119>  <AltIds>
120
121
122>  <MissingHeavyAtoms>
1230
124
125>  <ObservedFormula>
126C19 N2 O
127
128>  <Name>
12916-epi-Vellosimine
130
131>  <SystematicName>
132
133
134>  <Synonyms>
135
136
137>  <Type>
138NON-POLYMER
139
140>  <Formula>
141C19 H20 N2 O
142
143>  <MolecularWeight>
144292.375
145
146>  <ModifiedDate>
1472011-06-04
148
149>  <Parent>
150
151
152>  <OneLetterCode>
153
154
155>  <SubcomponentList>
156
157
158>  <AmbiguousFlag>
159N
160
161>  <InChI>
162InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1
163
164>  <InChIKey>
165MHASSCPGKAMILD-MIOJWWSHSA-N
166
167>  <SMILES>
168C\C=C/1\C[N@@]2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O
169
170$$$$
171