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Showing structure for BMDB0095959 (9'-Carboxy-gamma-chromanol)
134159054 -OEChem-12242201083D 63 64 0 1 0 0 0 0 0999 V2000 -1.8624 -0.7145 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 3.5430 -1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 1.3937 1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 0.5534 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -2.0501 1.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2120 -2.6476 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -2.0791 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -2.5629 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -3.1499 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -2.5258 -1.6199 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7933 -1.1748 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -2.8564 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -0.9993 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 0.1494 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 0.2980 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -0.5294 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -3.2518 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 1.5411 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 1.0038 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 1.2516 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 2.6340 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 1.5897 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8394 2.4887 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 1.7006 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 3.9646 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 1.3155 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 1.1145 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -3.6899 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -2.0949 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -1.7181 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -3.1004 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -1.5275 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.1258 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -3.0769 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -4.2249 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -2.7104 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -1.0355 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -1.6364 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -2.6831 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -3.9302 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -2.5377 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -0.6478 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -0.5087 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -0.9383 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 -0.9037 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -3.2022 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -2.8186 -3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -4.3101 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 1.3733 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 1.3991 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 1.1371 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 2.6806 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 2.2185 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 0.7480 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 2.2667 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 3.9467 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 4.7774 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 4.2353 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 1.8267 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 1.6739 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 0.2470 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 3.2527 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 1.0878 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 62 1 0 0 0 0 3 27 1 0 0 0 0 3 63 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134159054 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 43 13 91 14 6 39 4 26 83 108 73 66 114 49 20 40 97 1 32 96 50 71 82 85 122 127 120 36 113 15 62 126 24 86 10 27 41 29 93 109 2 119 48 92 47 94 67 89 117 8 90 28 12 58 63 106 128 64 118 68 124 16 19 115 125 22 33 52 44 112 110 45 121 7 5 35 59 80 84 129 102 88 98 21 11 107 69 78 104 111 46 116 38 87 60 99 54 123 42 72 65 53 34 17 57 23 55 30 100 130 77 103 70 25 105 75 74 31 56 37 18 79 9 131 76 101 51 81 95 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 11 0.14 14 -0.14 15 0.08 18 -0.14 2 -0.53 20 -0.15 21 -0.14 22 0.06 23 0.08 24 0.14 25 0.14 27 0.66 3 -0.65 4 -0.57 5 0.28 51 0.15 62 0.45 63 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 17 hydrophobe 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 27 anion 6 1 5 7 11 14 15 rings 6 14 15 18 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 11 > <PUBCHEM_CONFORMER_ID> 07FF1ACE00000003 > <PUBCHEM_MMFF94_ENERGY> 64.2284 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.758 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18192175852461000804 10838868 49 17756662586079607424 11370993 70 18335976467893361236 12156800 1 16335473442692811070 12596602 18 16952538137730037990 12788726 201 18115026419315322657 13402501 40 18271529817822889384 13726171 33 18119834614014000176 14251764 3 17988073500143015594 14251764 38 18338797819394258886 20567600 299 16459655210843900533 21591340 35 17691119340680574752 22749437 52 18336830792807272622 23557571 272 18262534661751658263 23559900 14 17984411941496782646 238 59 17917702466526353614 238918 7 18273209816452051094 3187 122 18190193466828337707 3298306 158 18270946995140360904 3493558 16 17908959042778300906 35225 105 18195221499353279008 469060 322 17986096642196898511 508706 21 18336274478742016494 9981440 41 18408877430157444515 > <PUBCHEM_SHAPE_MULTIPOLES> 532.17 8.99 4.97 2.13 10.83 0.18 0.26 3.66 -0.24 -2.23 -0.86 0.56 -0.48 3.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1088.369 > <PUBCHEM_SHAPE_VOLUME> 308.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095959 (9'-Carboxy-gamma-chromanol)
