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Showing structure for BMDB0006117 (APGPR Enterostatin)
3082883 -OEChem-09032121123D 71 72 0 1 0 0 0 0 0999 V2000 2.7576 1.9129 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 1.3973 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 1.9746 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.2242 0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.4410 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 -1.6624 -1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 3.2277 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -0.0130 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 2.6376 1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 0.5842 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -3.5233 -0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -4.1480 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -5.5645 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -5.8537 2.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 2.5644 0.7574 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1209 1.1569 0.6916 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5866 3.6990 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 1.9349 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 4.7959 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 4.6434 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 1.5742 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 0.1215 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 1.9261 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 2.5964 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.6906 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 3.4777 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -1.1476 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -2.3284 -0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9691 -0.4023 -1.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9511 -1.5397 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.2832 -2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -2.3367 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 -0.9040 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -3.4215 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -5.1221 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 1.9661 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 0.8395 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 3.4225 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 4.0522 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 3.0150 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 1.5726 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 5.7940 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 4.6101 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 5.2235 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 4.9360 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 1.7123 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 2.1975 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -0.5474 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -0.1427 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 3.8819 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 4.2798 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 2.5744 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 0.4451 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -2.3551 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 0.1092 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -2.2278 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 -1.1216 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -3.1355 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -1.3690 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -2.3081 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -1.6674 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -2.7982 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -4.3531 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.5816 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -4.1048 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 -2.9568 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 -0.7801 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -6.3418 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -5.1350 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -6.6185 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.6464 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 33 1 0 0 0 0 5 67 1 0 0 0 0 6 33 2 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 52 1 0 0 0 0 10 25 1 0 0 0 0 10 29 1 0 0 0 0 10 53 1 0 0 0 0 11 28 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 34 1 0 0 0 0 12 35 2 0 0 0 0 13 35 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 35 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3082883 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 57 48 52 12 46 13 41 50 26 51 21 59 49 42 27 36 39 28 55 15 31 4 56 20 5 7 45 19 37 47 35 40 22 43 16 10 23 33 34 18 29 53 30 58 17 44 14 8 38 6 3 25 2 54 32 24 9 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.57 10 -0.73 11 -0.99 12 -0.7 13 -0.85 14 -0.85 15 0.36 16 0.36 2 -0.57 20 0.3 22 0.3 23 0.57 24 0.57 25 0.57 26 0.36 27 0.57 28 0.33 29 0.36 3 -0.57 33 0.66 34 0.25 35 0.55 4 -0.57 5 -0.65 52 0.37 53 0.37 6 -0.57 63 0.36 64 0.36 67 0.5 68 0.4 69 0.4 7 -0.66 70 0.4 71 0.4 8 -0.66 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 17 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 5 6 33 anion 4 12 13 14 35 cation 5 7 15 17 19 20 rings 5 8 16 18 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 8 > <PUBCHEM_CONFORMER_ID> 002F0A8300000001 > <PUBCHEM_MMFF94_ENERGY> 75.8835 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 18119800323306507986 12788726 201 18411692184303375043 13402501 40 18269552895863550134 14251757 5 18336827614357595146 14363568 33 16895688051765480554 14725015 67 18340754979903432627 15001296 14 18265331694599346737 15320467 1 18412261778571293966 15351339 4 18339069402913652547 15927050 60 18126281944705220277 16993438 75 18262811782111598730 17492 89 18271242703865563508 17627616 140 17904766583287164963 20764821 26 18267023847542662418 325973 47 17907575079360115254 437795 96 17979633756009818546 463206 1 18193273228746309177 474144 1 17038398587893942710 5309563 4 18053662765558020119 59755656 215 18339357569459966132 > <PUBCHEM_SHAPE_MULTIPOLES> 645.22 12.4 8.61 1.43 4.6 7.52 0.14 -1.49 4.17 -4.45 -4.03 0.03 1.25 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1318.418 > <PUBCHEM_SHAPE_VOLUME> 370.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006117 (APGPR Enterostatin)
