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Showing structure for CHEM020744: Clocapramine
2793 -OEChem-03262301073D 71 75 0 0 0 0 0 0 0999 V2000 0.3419 -4.3994 -2.0531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 3.0033 1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 0.1479 -0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 1.4220 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 2.8814 -0.7467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -0.0391 -0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 1.0846 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 1.1621 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.6352 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 1.9634 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 1.4568 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 0.0780 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.1796 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 -0.8604 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 -2.1591 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 2.4154 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 -2.2507 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 2.1595 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 2.0897 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 0.6735 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -1.2578 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 0.4783 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -1.6199 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.1838 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.7137 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -0.6520 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -2.1470 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 1.3090 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.8291 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 0.6879 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 -3.3467 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 1.8131 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -3.6875 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 1.4973 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 1.5845 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 0.1862 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -0.4054 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.7369 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 1.8949 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.0225 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 2.4899 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 1.0207 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 1.0488 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -0.3033 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -1.6415 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.1780 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 -0.4444 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 -0.9322 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -3.1524 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 -1.8349 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -2.7358 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -2.8742 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 3.2164 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.7811 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.6181 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 2.6861 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 3.7692 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 2.3494 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.6786 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 0.1839 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 0.2756 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -1.1135 3.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -0.2258 2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.6614 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -1.9174 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 1.5673 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -3.1088 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 0.4498 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 2.4378 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -4.6156 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 1.8741 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 16 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 2 0 0 0 0 27 65 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2793 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 143 94 32 36 72 152 64 162 142 111 7 103 41 157 90 159 160 85 123 61 116 74 101 26 161 144 150 69 75 117 109 59 79 136 155 147 151 19 51 99 139 95 57 93 62 42 8 121 71 67 47 166 73 15 84 53 112 89 60 29 129 102 158 120 149 20 50 167 48 137 165 27 154 146 174 13 128 11 168 78 125 170 23 171 138 31 87 4 63 81 124 135 35 58 65 68 77 126 100 96 106 34 24 22 122 38 44 2 173 49 12 88 163 164 6 21 145 113 45 104 141 105 153 169 18 115 110 5 132 39 134 56 172 82 25 17 43 148 40 9 83 127 98 97 133 66 86 107 28 52 80 156 130 70 3 37 33 14 118 91 140 16 30 10 76 92 54 108 55 114 46 131 119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 16 0.57 18 0.27 2 -0.57 20 0.37 21 0.1 22 0.1 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.18 32 -0.15 33 -0.15 34 -0.15 4 -0.81 5 -0.8 57 0.37 58 0.37 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.33 70 0.15 71 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 cation 6 21 23 27 29 31 33 rings 6 22 24 28 30 32 34 rings 6 3 12 13 14 15 17 rings 6 4 7 8 9 10 11 rings 7 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000AE900000001 > <PUBCHEM_MMFF94_ENERGY> 111.0586 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.763 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 15962865763117209735 11421498 54 17917158199649275240 11513181 2 18202004317439266311 12788726 201 18050004699674851350 13583140 156 17988631970535964905 13631057 29 18342173414654684221 1454969 45 18261671562182105134 14840074 17 18334573589708542167 15001296 14 18192148419761029745 15183329 4 10447936078835362224 15297060 5 17845945129357979315 15320295 40 13190610715927428571 15538507 32 18054230104942118457 15927050 60 17548138182742240884 15968369 153 17767684223637890434 18681886 176 18410577323096005292 19301679 30 18188499077520337899 19377110 9 18333454244249042337 20028762 73 18410294731274726294 20511986 3 18187914058754195209 20764821 26 17972890434512898739 21344244 181 17988099837131018838 23559900 14 17981612559207031711 4258327 124 17752781392424452716 437795 51 17774156954481519512 439807 62 17459471233887050171 4403749 210 18339346569991238020 4461854 278 18270413813985998607 463206 1 18195247956668761987 58260988 647 17130171749106066366 613672 6 12252179628225392011 6287921 2 18126567812568038590 6823239 73 18126296250381174383 > <PUBCHEM_SHAPE_MULTIPOLES> 675.78 14.64 4.31 1.81 4.25 3.6 0.13 -4.62 2.68 1.76 -1.36 -1.12 0.58 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1441.373 > <PUBCHEM_SHAPE_VOLUME> 373 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020744: Clocapramine
