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Showing structure for BMDB0004684 (11,12,15-THETA)
11954043 -OEChem-09032120513D 59 58 0 1 0 0 0 0 0999 V2000 -3.5602 -2.8350 1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -3.4731 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.8422 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 0.5378 3.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 2.4870 2.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -0.9946 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.3064 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -2.2532 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7856 0.9354 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.2674 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8710 -1.8203 -0.7564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1966 1.6108 -3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -1.9740 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -2.5606 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.6257 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 2.8767 -3.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -0.8386 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.4863 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 1.5129 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 1.9502 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.6179 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 2.5165 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 2.7097 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 1.8670 3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 1.6830 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.2782 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -1.2661 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -0.0083 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -1.0229 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -2.9886 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 0.6531 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 1.6542 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.5087 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -0.9062 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 1.8639 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 0.9165 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -1.2473 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.2957 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -1.1187 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -2.5915 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 3.6042 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 3.3413 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 2.6550 -3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -1.4244 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -3.6451 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -3.7188 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -3.6704 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 0.8723 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 2.0570 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 1.0490 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 1.8742 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.9137 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 2.7193 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 3.6365 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 3.1281 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 3.4738 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 0.8775 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 2.3977 3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.4232 3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 11 1 0 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 48 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 21 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11954043 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 80 145 118 111 123 106 23 102 3 50 42 30 34 136 43 56 128 71 66 101 134 103 141 60 54 75 82 116 135 5 12 104 99 144 97 55 119 11 63 140 7 137 19 112 67 28 124 64 10 142 81 110 113 26 87 143 96 18 73 36 127 121 2 109 15 53 44 108 115 83 9 105 133 131 65 68 59 93 8 16 88 14 130 76 74 114 129 92 48 107 126 33 61 6 35 95 47 24 21 139 51 94 138 57 13 31 78 20 72 91 32 25 122 17 89 29 117 79 40 4 120 45 70 125 22 84 49 77 100 146 98 86 37 132 27 58 52 90 39 41 46 62 69 85 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.42 11 0.28 13 -0.29 14 -0.29 15 0.14 17 -0.29 18 -0.29 19 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 37 0.15 38 0.15 4 -0.65 44 0.15 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.57 55 0.15 56 0.15 59 0.5 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 4 6 7 9 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00B6677B00000001 > <PUBCHEM_MMFF94_ENERGY> 18.1826 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.962 > <PUBCHEM_SHAPE_FINGERPRINT> 12156800 1 15953242183723841169 12539773 59 17630050343238860821 13422730 73 17413554549472018461 13615921 28 17917443045922072725 13773456 73 15578330868700534829 14251757 17 18334009497314997292 15322687 12 17971455318086999213 20398071 114 18113889434350792021 20600515 1 17687994575694024130 238 59 17483918878618155631 27425 322 16008755666854086533 3380486 77 17613421260397454651 3524813 1 18122352546943071470 469060 322 17317085525339086163 508706 21 18187354476213032975 6438718 38 16771583648681362426 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 7.81 4.76 3.7 1.52 1.11 2.3 -1.49 -6.98 0.49 -0.23 2.54 -3.58 3.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 920.81 > <PUBCHEM_SHAPE_VOLUME> 296.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004684 (11,12,15-THETA)
