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Showing structure for CHEM018753: Fluprostenol
5311100 -OEChem-10091913403D 61 62 0 1 0 0 0 0 0999 V2000 5.1302 -1.4267 1.8458 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -1.9659 1.5905 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -1.8613 -0.1399 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -1.2205 2.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4515 1.5651 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 4.6500 -1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.2486 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.8714 -4.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.9527 -2.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -0.8187 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2234 0.6556 0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0280 -1.4730 1.3479 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7111 0.5867 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1992 -0.8182 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.0309 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 1.4483 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -2.4520 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 2.5466 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 3.3417 -1.0369 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2890 -3.1728 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -2.6460 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 3.4465 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -3.4380 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -2.9182 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.9022 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.4923 -3.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 0.5582 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 2.8939 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 0.2061 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 2.5419 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 1.1978 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.2306 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 -1.2275 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 1.1214 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -2.5587 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 0.7621 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 -1.3821 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1117 -0.7970 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.4454 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -0.5929 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.0981 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -1.6292 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 1.4722 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -2.9422 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.9032 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 2.9030 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -4.1959 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.6979 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -1.5915 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 4.2790 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 3.6760 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -3.4167 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 -4.4903 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 4.5656 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -2.9757 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -3.5495 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -0.2094 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 3.9520 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 3.3142 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 0.9435 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.0479 -4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 54 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 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 18 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5311100 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 84 76 55 98 96 50 93 16 75 57 15 28 85 106 22 49 68 72 43 70 31 45 105 61 41 53 89 108 95 4 88 74 51 71 10 90 17 63 52 56 9 26 99 73 107 100 67 104 94 13 7 80 64 40 66 38 102 34 5 37 78 101 87 14 21 82 12 35 25 54 46 24 92 19 81 62 18 59 110 97 48 42 69 27 60 83 91 39 58 79 103 86 77 109 20 36 6 33 44 3 65 47 32 111 8 23 29 30 2 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.34 11 0.14 12 0.28 13 0.28 15 0.14 16 -0.29 17 -0.29 18 -0.29 19 0.42 2 -0.34 20 -0.29 21 0.14 22 0.28 24 0.06 25 0.08 26 0.66 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.15 45 0.15 47 0.15 5 -0.68 54 0.4 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.5 7 -0.36 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 26 anion 4 20 21 23 24 hydrophobe 5 10 11 12 13 14 rings 6 25 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00510A7C00000001 > <PUBCHEM_MMFF94_ENERGY> 62.3491 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.032 > <PUBCHEM_SHAPE_FINGERPRINT> 10816530 23 16986596622543910352 12156800 1 17828508889475721414 12422481 6 18201440238145879997 12539773 59 17699298964087480931 131258 38 17316197231486561794 13402501 40 18335420106414361000 13642711 20 17971444361757074855 14725015 67 18189325788654978721 14790565 3 17322965907072942628 17974551 9 17389389521655599337 20771845 140 17273436065606708959 22113638 7 18192429890611812177 238918 7 18197490732334067714 6438718 38 17771904110884681716 > <PUBCHEM_SHAPE_MULTIPOLES> 601.51 9.46 5.13 2.93 0.42 1.98 3 1.82 -7.67 -0.94 2.2 0.11 -2.68 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1235.753 > <PUBCHEM_SHAPE_VOLUME> 346.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018753: Fluprostenol
