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Showing structure for CHEM022330: Pipotiazine
62867 -OEChem-03112018293D 65 68 0 0 0 0 0 0 0999 V2000 4.6452 0.8153 -1.3277 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 3.2747 -0.1107 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 -0.2439 -1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 4.4959 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 2.2325 -0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -2.2963 0.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -0.8003 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 3.6994 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -1.8796 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 -2.9992 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -0.7358 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -3.4349 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -1.2465 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 -1.3806 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -2.7374 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -1.8099 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 -0.6655 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -1.6608 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 0.5911 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -1.4171 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 1.4336 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -0.7735 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 1.2018 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 2.5755 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -2.6783 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 2.8144 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 3.3821 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 -1.3862 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -3.2804 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -2.6352 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 4.9387 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 2.6061 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -2.2981 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -2.6600 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 -3.8639 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 0.0231 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -0.2391 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -4.1925 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 -3.9122 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -1.6157 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -0.3939 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2589 -2.2256 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3976 -0.7267 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -2.8390 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -3.7333 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -0.8342 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.1885 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -1.3313 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 0.2206 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.6483 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.2739 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5949 0.2067 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 0.6148 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -3.2617 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 3.4640 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 4.4526 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 -0.8952 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -4.2571 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -3.1002 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 4.7892 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 5.2206 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 5.7697 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.7237 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.9280 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 2.3425 2.5687 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 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 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 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 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 25 2 0 0 0 0 21 26 1 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 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 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62867 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 100 115 150 76 172 28 84 108 154 169 116 127 114 103 24 18 149 19 117 88 65 35 112 17 138 58 71 21 145 13 111 140 128 160 73 86 167 156 174 45 79 78 74 36 83 11 49 42 81 143 92 59 106 141 93 126 130 146 129 34 5 91 109 77 157 153 54 16 2 135 82 99 70 139 87 122 25 9 151 166 43 164 48 125 8 134 168 10 110 53 50 85 80 163 60 33 97 104 41 15 20 171 7 148 132 56 69 57 113 105 131 62 38 161 124 51 170 75 158 47 37 155 133 72 68 61 94 66 142 95 31 52 89 46 98 14 32 39 6 136 40 162 63 121 29 12 90 107 4 64 165 119 30 3 44 159 96 67 118 26 23 147 173 55 152 102 137 101 27 120 123 144 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.2 12 0.27 13 0.27 15 0.27 17 0.28 18 0.37 19 0.1 2 1.45 20 0.1 21 0.1 22 0.1 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.36 32 0.36 4 -0.65 5 -0.65 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.57 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 6 1 7 19 20 21 22 rings 6 19 21 23 24 26 27 rings 6 20 22 25 28 29 30 rings 6 6 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 0000F59300000001 > <PUBCHEM_MMFF94_ENERGY> 75.4889 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.796 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18341608266031376884 10439779 11 17980753058545759426 10483366 6 18263915559048126789 10675989 125 18189338034203091476 1100329 8 18264492793028916237 11720765 8 18341045328467777857 12156800 1 17974819849073625464 12788726 201 18339373989093746698 14068700 675 18411696547873986024 14117953 113 18343302540140567383 14466204 15 17761211416308232120 14681490 219 18334852788611574895 15351339 4 18187918461126887259 15420108 30 17546171805264256000 15927050 60 17398390828691015914 18335252 114 18334845114185538367 19311894 1 17833834863533878118 20642791 13 18264490594860475834 20775438 99 17478016807818167231 21304303 172 18268714922575897586 22223350 30 17835220270129387074 23559900 14 18268704081946768859 24893992 56 18187361052879198331 4066623 53 18412254035062069213 508180 173 18408880733925590449 6376802 137 18130784512585171200 > <PUBCHEM_SHAPE_MULTIPOLES> 633.69 13.43 6.42 1.48 13.38 6.37 -0.71 -13.26 5.1 -0.51 -1.98 0.4 1.26 -1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1303.43 > <PUBCHEM_SHAPE_VOLUME> 365 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022330: Pipotiazine
