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Showing structure for CHEM042942: homofenazine
19687 -OEChem-10101914493D 59 62 0 1 0 0 0 0 0999 V2000 2.7181 -1.3782 2.1092 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -3.5317 -0.8840 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -1.4914 -1.6195 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0197 -2.6503 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -0.5525 2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 2.3512 -0.0306 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.5586 1.7415 0.4817 N 0 0 1 0 0 0 0 0 0 0 0 0 2.1101 0.0020 -0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 3.2357 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 2.3654 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 3.3350 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 1.3284 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 2.0226 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 2.6501 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 2.3939 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 0.7106 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 0.9644 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 0.4374 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -0.9714 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 0.0785 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -1.6824 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -0.5283 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -1.2997 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 0.7290 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.2677 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -2.6520 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -0.4556 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -2.9423 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 0.7940 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 0.2039 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -2.5706 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 2.8843 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 4.2605 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 3.3668 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 2.0598 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 4.0851 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 3.7318 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.2021 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.3642 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 1.1895 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 2.1499 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 2.0286 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 3.6913 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 2.6825 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.0844 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.8449 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.8525 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 1.0373 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 -0.2237 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 0.0078 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 1.3395 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 -0.8614 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 1.1857 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -3.1925 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -0.9141 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -3.6960 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -0.6933 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.3015 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1846 0.2521 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 57 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19687 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 36 26 149 24 132 165 160 148 91 86 98 96 85 109 7 9 123 76 103 45 15 105 129 154 13 56 10 32 54 115 2 134 97 135 3 11 51 151 75 52 152 61 59 95 114 137 162 92 118 139 19 163 71 46 158 68 4 21 87 126 64 88 81 67 41 111 60 164 117 8 18 125 99 1 49 110 113 57 136 119 37 144 72 12 90 143 140 30 128 47 63 142 20 122 82 58 121 22 73 156 130 141 29 53 104 42 69 77 65 107 120 33 62 39 145 44 70 127 93 100 147 38 89 16 40 150 106 138 55 94 80 83 131 34 84 27 101 124 157 17 133 79 112 50 31 116 25 153 14 43 35 48 28 159 23 146 6 161 108 74 78 66 102 155 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.2 10 0.27 12 0.27 13 0.27 14 0.27 16 0.27 17 0.37 18 0.28 19 0.1 2 -0.34 20 0.1 21 0.1 22 0.1 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 1.16 4 -0.34 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 7 -0.81 8 -0.57 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 5 acceptor 1 5 donor 1 6 cation 1 7 cation 1 8 cation 6 1 8 19 20 21 22 rings 6 19 21 23 25 26 28 rings 6 20 22 24 27 29 30 rings 7 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00004CE700000005 > <PUBCHEM_MMFF94_ENERGY> 89.1172 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16899615512407168989 1100329 8 18410857706607606456 11513181 2 17983562018765874238 11578080 2 17131268095042024024 12422481 6 18200047229959736475 12788726 201 18336537322372233966 13140716 1 18267026231022658392 13583140 156 17385997317603932221 13642711 20 15298834806181839405 13947920 75 18342174475659202006 14040221 299 17969526899330828243 14840074 17 18410296882889681217 14866123 147 18335410237202357578 15297060 5 17917710171355070906 15475509 84 17463436127680694922 17138139 8 17695296574438221509 17492 54 18266717144407915069 20261772 1 18410578366250364232 20511986 3 17896021166716308584 20775438 99 16324524763855813646 21796203 349 17973761144094347337 23559900 14 17468749694079142304 3052486 1 18265030553410272288 35225 105 17699250379390879174 469060 322 18186515527608796047 5171179 24 17913763097233317464 6287921 2 17626963984324715475 6438718 38 18201437012419920670 7471813 234 17982715674333318694 9896288 288 17905321833171593360 > <PUBCHEM_SHAPE_MULTIPOLES> 599.18 10.56 4.25 2.04 4.6 0.33 0.01 -1.86 -4.55 -3.61 1.5 -1.42 1.03 -1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1258.392 > <PUBCHEM_SHAPE_VOLUME> 340.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042942: homofenazine
