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Showing structure for BMDB0062593 (Civetic acid)
5312439 -OEChem-12272214543D 51 50 0 0 0 0 0 0 0999 V2000 -3.3298 2.5846 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 3.2424 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -2.4310 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -2.7676 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -3.0671 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -2.1286 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.7894 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 2.2419 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 1.7734 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4055 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 2.1888 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 0.3058 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 -1.3223 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.5752 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -1.8627 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -0.6545 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 2.4237 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -0.7139 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 2.8067 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.3414 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -2.7614 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -3.8562 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -2.4360 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.7565 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -4.1550 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -1.0471 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 -2.4912 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -3.3754 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -3.1644 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 1.6557 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 3.2781 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 2.4029 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 1.9570 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -3.4896 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -2.0214 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 2.8526 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.1782 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 0.1189 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 0.1570 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -1.2570 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -0.7241 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 3.6106 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 1.9477 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -2.4978 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -0.3655 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 3.0597 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 1.3800 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 -1.3077 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.6415 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 0.2987 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 2.8182 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 51 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312439 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 16 50 76 35 2 54 48 27 3 57 10 19 55 65 74 6 32 81 73 49 4 80 29 75 58 21 15 68 25 36 44 53 22 34 69 45 70 8 56 31 40 17 71 47 61 33 41 30 26 63 23 5 64 38 78 46 66 72 14 24 42 62 67 77 60 28 39 11 12 18 82 79 9 52 37 13 59 51 7 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 12 0.14 15 -0.29 16 -0.29 17 0.06 19 0.66 2 -0.57 44 0.15 45 0.15 51 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00510FB700000001 > <PUBCHEM_MMFF94_ENERGY> 3.7973 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18121506756761965345 10708813 3 18053674847359052587 12038231 1 18266741285727988767 13122387 1 18339364041611710195 16760501 71 18195541491914004171 17859628 37 18269560605615059950 19734167 9 18056454207096696768 19930381 70 16320337857714836339 20621476 13 17546432844565058295 20621476 7 18338524143582428531 20765182 5 17981044425254314616 22113638 7 17620752121136698799 3014063 31 18338513152718816158 3052486 1 18263088730198086254 5282274 181 18267594511088509624 6433294 58 18411135822908997824 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 8.6 5.62 1.05 0.65 1.99 -0.07 -1.56 -1.78 2.73 0.65 0.29 0.05 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.448 > <PUBCHEM_SHAPE_VOLUME> 238.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062593 (Civetic acid)
