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