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Showing structure for BMDB0002195 (Varanic acid)
22833587 -OEChem-09032120213D 75 78 0 1 0 0 0 0 0999 V2000 -5.0708 3.9233 -0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 -0.8924 -1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 1.8935 -1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9735 1.8891 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 3.2321 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -1.4411 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8389 -1.0782 -0.7745 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3652 -1.1607 -0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8382 -0.1648 0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4059 -0.1551 0.6020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3500 -1.3126 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5374 -0.4179 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 0.1352 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0666 -0.3750 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -1.9285 -1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -0.8636 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -1.9727 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 -0.8250 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 0.9197 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -2.8737 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -1.8883 0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8777 1.5989 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -1.5163 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 2.3546 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 2.5983 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8151 -1.7195 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.2293 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -0.2600 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -0.0927 -0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0063 1.3563 -0.8076 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0139 2.2664 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -0.0303 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -2.1819 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 0.8347 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.2398 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 0.5850 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -0.6328 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -0.0235 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 0.4425 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -1.2960 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -2.9404 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -1.4916 -2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 0.0872 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -1.6330 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -3.0138 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.4287 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -1.8374 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -0.5448 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 0.7844 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 0.7788 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -3.0658 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -3.0525 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -3.6446 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -2.9675 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 1.7706 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 1.8137 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -1.6972 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0173 -1.5372 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 -2.3654 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 2.5902 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 3.0509 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 2.5175 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -2.1767 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -2.2881 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -0.1499 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -1.3767 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -1.6961 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 0.3156 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 0.1776 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 4.0505 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 -0.5081 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 1.3897 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 -0.8260 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 2.7571 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 2.4766 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 70 1 0 0 0 0 2 29 1 0 0 0 0 2 73 1 0 0 0 0 3 30 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 75 1 0 0 0 0 5 31 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833587 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 12 2 18 7 17 8 16 10 11 14 4 9 13 19 3 21 15 1 5 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 2 -0.68 25 0.28 29 0.28 3 -0.68 30 0.34 31 0.66 4 -0.65 5 -0.57 70 0.4 73 0.4 74 0.4 75 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 31 anion 5 6 7 11 15 17 rings 6 10 13 19 22 24 25 rings 6 6 7 8 9 12 14 rings 6 8 9 10 13 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 015C69B300000006 > <PUBCHEM_MMFF94_ENERGY> 95.5778 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.245 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14996290214491395870 10319926 262 14274004490839727602 11135609 201 18410014342918901667 11796584 16 10231763249213064086 12120059 20 10879409765266221132 12422481 6 17895197675229781996 12633257 1 15068919567260325651 1361 4 10231167361118994196 13627167 48 17561081431713205801 13690498 29 16987422312763511471 13782708 43 11095879354683008704 14251751 18 9655568613083261793 14251764 30 9871743594104165595 14739800 52 18115303354611737329 14790565 3 18409446947078333541 14848178 5 9223228542203190308 15082195 135 17845925247694922125 15183329 4 17275107245290145070 15475509 35 8069439522806126932 15575132 122 18272933816878270997 17913733 40 17313094246706599122 1813 80 8574428763956984874 19958102 18 15985109578772234590 20511986 3 17632288017637838836 20567600 247 11095873852840484892 20691028 202 18261114019973012589 21033648 29 17385722491289310526 21223535 225 18412263918219654668 21298829 104 18411417350090493492 21599406 157 16630251367696642564 21756936 100 18410290358639212194 22122407 14 18335424517351269808 22393880 68 16486676009928744447 23559900 14 17985268469539720903 23569914 152 13179667010023183777 23569914 2 17829285264702162748 25122255 55 10303809890963262837 2748736 6 18261388983921538916 2838139 119 18411697703747787328 3610482 184 15481573990926042970 392239 28 16515684450599135620 4058900 60 18200602388674268871 474113 269 12035736448857939137 5104073 3 14996557318438643857 543368 44 18341609356188191827 633830 44 18336542699286757719 > <PUBCHEM_SHAPE_MULTIPOLES> 608.62 16.9 3.34 2.03 16.68 2.77 -0.06 15.38 -1.59 0.27 0.06 -0.56 -0.52 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.328 > <PUBCHEM_SHAPE_VOLUME> 343.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002195 (Varanic acid)
