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Showing structure for CHEM035401: 14R,15S-EpETrE
92852614 -OEChem-10101908333D 55 55 0 1 0 0 0 0 0999 V2000 3.9497 1.7169 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.3693 2.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 2.7582 2.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 1.8055 0.8375 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9382 0.7150 1.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1025 1.5987 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -0.6813 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 0.9811 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 0.7310 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -1.7223 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 0.1544 -3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.4940 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -0.0573 -5.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -3.5318 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -3.2326 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -2.9798 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -2.6912 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 0.9726 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 2.1328 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -1.3462 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 -0.3701 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 2.0572 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 2.1141 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 2.5982 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.7809 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 0.9821 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 2.5736 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -0.9398 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -0.7502 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.0403 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 1.6547 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 0.0397 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 1.6732 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -1.8381 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -0.7987 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 0.8325 -3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -2.3836 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.8841 -5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -0.7559 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.4718 -5.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -4.5053 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -3.6271 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -3.2315 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -2.9946 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -3.4564 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -2.7696 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 1.0133 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 1.1055 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 3.0736 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 2.1662 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -1.1755 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -0.5392 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 2.9010 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 1.1391 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 1.4119 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 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 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 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 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92852614 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 18 67 78 127 2 55 65 37 21 90 95 49 92 84 30 115 106 59 75 62 68 112 20 91 23 103 46 19 10 79 39 111 123 6 24 108 94 48 38 57 54 12 29 66 61 98 97 43 107 9 74 102 93 27 71 32 124 22 85 76 45 50 88 117 51 36 121 15 116 126 31 80 13 114 69 105 72 35 110 101 56 8 64 82 73 125 16 4 122 63 5 42 109 119 77 11 83 3 47 99 7 81 89 104 41 96 52 113 86 33 100 120 58 70 26 60 34 53 87 28 17 118 14 25 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0588D18600000001 > <PUBCHEM_MMFF94_ENERGY> 8.2579 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18263350417632554322 11370993 70 18264464244549728329 14251757 17 17412790208575797934 19930381 70 12433166475003496056 20600515 1 17906736152178169205 22749437 52 18336814321576336499 25265897 201 15618333141343504981 35225 105 18270388524800685422 550186 7 17912648200990248460 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 7.34 4.33 3.79 2.66 4.1 -4.46 -2.38 2.64 0.86 -0.39 -2.65 -3.61 -2.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 868.955 > <PUBCHEM_SHAPE_VOLUME> 275.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035401: 14R,15S-EpETrE
