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Showing structure for BMDB0010213 (17-HDoHE)
6439179 -OEChem-09032123463D 57 56 0 1 0 0 0 0 0999 V2000 2.9772 0.6823 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.3995 0.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.3062 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.7393 -1.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3412 0.6833 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -0.7297 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 2.0216 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -1.5317 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 -1.1455 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -1.1235 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -2.0054 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.9178 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 2.0547 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -1.0365 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -2.5324 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 2.0500 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -2.8951 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -2.4169 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.9336 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 0.3323 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 3.2770 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.5942 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 3.2840 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -0.5053 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 0.3488 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -0.1245 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 1.1402 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 1.2660 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -1.1127 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 2.9503 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.3820 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.9249 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -2.5371 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -0.9460 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -2.1043 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -2.0147 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.4319 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -0.6758 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -1.4046 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.1061 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -1.2709 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 -1.7426 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -3.3240 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -3.9555 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 2.3126 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.2660 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 -3.1646 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -2.3228 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 0.1889 3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 4.2218 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 2.3776 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 4.2428 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 1.4494 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -1.2076 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 0.4046 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 -0.2408 3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 1.2929 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 53 1 0 0 0 0 2 25 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 13 2 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 24 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 1 0 0 0 0 13 40 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6439179 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 15 129 149 138 81 96 173 52 63 21 12 144 56 37 88 83 166 7 64 38 158 171 3 100 107 67 39 160 23 169 71 76 156 104 41 111 85 148 103 132 106 9 73 157 154 5 155 25 98 168 141 47 46 97 152 13 159 14 135 121 90 75 139 112 124 2 122 74 86 150 146 1 68 50 82 40 10 57 92 127 30 113 16 116 89 142 18 109 136 91 54 131 101 161 58 125 17 78 120 65 87 170 95 151 128 174 105 60 36 55 79 153 123 130 6 61 126 4 167 8 45 117 20 108 34 66 102 35 32 42 31 140 134 164 110 143 94 162 62 77 51 43 118 147 72 28 163 53 70 172 93 119 69 145 59 11 44 99 115 19 137 22 24 27 49 165 114 26 29 80 33 133 84 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.15 14 0.06 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 -0.29 23 -0.29 25 0.66 29 0.15 3 -0.57 30 0.15 33 0.15 4 0.42 40 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.4 57 0.5 6 -0.29 7 -0.29 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 2 3 25 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 6 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062410B0000000F > <PUBCHEM_MMFF94_ENERGY> 19.4711 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 12035759 4 18342464720542477563 12156800 1 16959789236310362096 12788726 201 18339936951995666052 13947920 75 18342468036731893134 14251757 17 18128541655362738261 15406563 42 15985107431098883530 19026451 147 17123684913616867366 20465049 17 18340491179455376431 20600515 1 17987783232830225090 21315764 21 17386282220317836606 4918855 1 9726814849688186608 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 10.43 3.73 2.67 0.31 1.23 -0.94 -2.18 2.31 1.13 0.34 -1.44 -0.01 -1.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 951.32 > <PUBCHEM_SHAPE_VOLUME> 300.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010213 (17-HDoHE)
