| 11656518 |
| -OEChem-10052115113D |
|
|
| 53 57 0 0 0 0 0 0 0999 V2000 |
| 9.9092 1.1883 0.6644 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8838 0.6137 2.4871 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7609 2.6643 1.7740 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7187 4.1661 -0.3473 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5870 2.3556 -1.1671 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6761 2.7282 0.9734 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7142 -2.8707 1.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9945 -0.8143 -2.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5298 -0.7830 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0894 0.0981 -1.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4816 0.7751 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7106 -1.7986 0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3863 1.5107 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9248 -1.3735 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2832 -1.3428 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9266 -0.4779 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2885 -1.8880 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3904 -1.8510 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8337 -2.3726 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1021 -0.6229 -3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1651 -2.3898 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2530 0.4144 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5163 -0.2759 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1110 1.4103 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0446 -2.5130 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5246 1.0333 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7152 -0.8907 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6569 0.0348 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2517 1.7211 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3692 -1.1964 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1566 0.4537 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5595 2.1173 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0179 -3.4818 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7442 1.3654 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2540 2.5491 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3350 -3.0739 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8387 2.8175 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5529 -1.9100 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6442 -1.8390 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0204 -1.1042 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2499 -1.0704 -4.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1278 0.4513 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1766 0.4181 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1044 -2.8174 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8809 -1.0773 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9079 1.9535 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8561 -0.5158 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9218 2.5007 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6120 -0.4229 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2622 0.1359 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7722 -4.5188 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8924 3.5542 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1489 -3.7862 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 34 1 0 0 0 0 |
| 2 34 1 0 0 0 0 |
| 3 34 1 0 0 0 0 |
| 4 37 1 0 0 0 0 |
| 5 37 1 0 0 0 0 |
| 6 37 1 0 0 0 0 |
| 7 19 1 0 0 0 0 |
| 7 25 1 0 0 0 0 |
| 8 14 1 0 0 0 0 |
| 8 16 1 0 0 0 0 |
| 8 20 1 0 0 0 0 |
| 9 15 1 0 0 0 0 |
| 9 16 2 0 0 0 0 |
| 10 16 1 0 0 0 0 |
| 10 22 1 0 0 0 0 |
| 10 43 1 0 0 0 0 |
| 11 31 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 11 50 1 0 0 0 0 |
| 12 27 2 0 0 0 0 |
| 12 36 1 0 0 0 0 |
| 13 31 2 0 0 0 0 |
| 13 35 1 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 17 1 0 0 0 0 |
| 15 18 1 0 0 0 0 |
| 17 21 2 0 0 0 0 |
| 17 38 1 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 39 1 0 0 0 0 |
| 19 21 1 0 0 0 0 |
| 20 40 1 0 0 0 0 |
| 20 41 1 0 0 0 0 |
| 20 42 1 0 0 0 0 |
| 21 44 1 0 0 0 0 |
| 22 23 2 0 0 0 0 |
| 22 24 1 0 0 0 0 |
| 23 28 1 0 0 0 0 |
| 23 45 1 0 0 0 0 |
| 24 29 2 0 0 0 0 |
| 24 46 1 0 0 0 0 |
| 25 30 2 0 0 0 0 |
| 25 33 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 26 29 1 0 0 0 0 |
| 26 34 1 0 0 0 0 |
| 27 30 1 0 0 0 0 |
| 27 31 1 0 0 0 0 |
| 28 47 1 0 0 0 0 |
| 29 48 1 0 0 0 0 |
| 30 49 1 0 0 0 0 |
| 32 35 2 0 0 0 0 |
| 32 37 1 0 0 0 0 |
| 33 36 2 0 0 0 0 |
| 33 51 1 0 0 0 0 |
| 35 52 1 0 0 0 0 |
| 36 53 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11656518 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 7 |
| 25 |
| 71 |
| 35 |
| 84 |
| 181 |
| 83 |
| 133 |
| 148 |
| 171 |
| 136 |
| 179 |
| 172 |
| 52 |
| 147 |
| 47 |
| 180 |
| 11 |
| 14 |
| 130 |
| 194 |
| 86 |
| 128 |
| 193 |
| 118 |
| 112 |
| 169 |
| 39 |
| 94 |
| 158 |
| 1 |
| 131 |
| 12 |
| 74 |
| 21 |
| 192 |
| 13 |
| 124 |
| 137 |
| 162 |
| 33 |
| 195 |
| 173 |
| 184 |
| 106 |
| 161 |
| 31 |
| 105 |
| 56 |
| 54 |
| 135 |
| 183 |
| 102 |
| 152 |
| 16 |
| 23 |
| 143 |
| 38 |
| 154 |
| 120 |
| 53 |
| 127 |
| 160 |
| 2 |
| 87 |
| 29 |
| 66 |
| 59 |
| 68 |
| 64 |
| 168 |
| 134 |
| 163 |
| 138 |
| 92 |
| 176 |
| 30 |
| 132 |
| 104 |
| 175 |
| 40 |
| 79 |
| 166 |
| 67 |
| 144 |
| 37 |
| 42 |
| 141 |
| 111 |
| 189 |
| 117 |
| 155 |
| 81 |
| 125 |
| 109 |
| 51 |
| 164 |
| 34 |
| 77 |
| 145 |
| 191 |
| 58 |
| 55 |
| 50 |
| 22 |
| 60 |
| 20 |
| 76 |
| 165 |
| 190 |
| 95 |
| 149 |
| 129 |
| 123 |
| 69 |
| 18 |
| 113 |
| 142 |
| 140 |
| 167 |
| 116 |
| 88 |
| 15 |
| 156 |
| 99 |
| 61 |
| 65 |
| 185 |
| 157 |
| 182 |
| 6 |
| 153 |
| 97 |
| 82 |
| 96 |
| 188 |
| 174 |
| 3 |
| 101 |
| 187 |
| 5 |
| 178 |
| 121 |
| 107 |
| 98 |
| 108 |
| 24 |
| 91 |
| 119 |
| 177 |
| 170 |
| 85 |
| 26 |
| 9 |
| 150 |
| 126 |
| 43 |
| 186 |
| 139 |
| 44 |
| 122 |
| 80 |
| 27 |
| 103 |
| 100 |
| 90 |
| 159 |
| 93 |
| 36 |
| 75 |
| 63 |
| 146 |
| 89 |
| 19 |
| 4 |
| 41 |
| 32 |
| 78 |
| 110 |
| 73 |
| 115 |
| 70 |
| 114 |
| 48 |
| 49 |
| 45 |
| 17 |
| 10 |
| 57 |
| 28 |
| 8 |
| 62 |
| 72 |
| 151 |
| 46 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 50 |
| 1 -0.34 |
| 10 -0.58 |
| 11 0.03 |
| 12 -0.62 |
| 13 -0.57 |
| 14 -0.15 |
| 15 0.23 |
| 16 0.27 |
| 17 -0.15 |
| 18 -0.15 |
| 19 0.08 |
| 2 -0.34 |
| 20 0.26 |
| 21 -0.15 |
| 22 0.1 |
| 23 -0.15 |
| 24 -0.15 |
| 25 0.08 |
| 26 -0.14 |
| 27 0.36 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.34 |
| 30 -0.15 |
| 31 0.13 |
| 32 -0.33 |
| 33 -0.15 |
| 34 1.16 |
| 35 0.08 |
| 36 0.16 |
| 37 1.2 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.34 |
| 43 0.4 |
| 44 0.15 |
| 45 0.15 |
| 46 0.15 |
| 47 0.15 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.34 |
| 50 0.27 |
| 51 0.15 |
| 52 0.15 |
| 53 0.15 |
| 6 -0.34 |
| 7 -0.17 |
| 8 0.05 |
| 9 -0.57 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 7 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 11 |
| 1 10 donor |
| 1 11 donor |
| 1 12 acceptor |
| 1 7 acceptor |
| 3 11 13 31 cation |
| 4 8 9 10 16 cation |
| 5 11 13 31 32 35 rings |
| 5 8 9 14 15 16 rings |
| 6 12 25 27 30 33 36 rings |
| 6 14 15 17 18 19 21 rings |
| 6 22 23 24 26 28 29 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 37 |
|
|
| > <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> |
| 6 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00B1DD4600000007 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 88.8819 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 55.93 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10280341 67 18335698287790173493 |
| 10533779 1 18262514789777393045 |
| 10554248 39 15410351996441097492 |
| 10625338 131 18408608084658936000 |
| 10625338 86 18342739662821144946 |
| 11409948 8 18262254261946308361 |
| 11443803 9 17967816034147880923 |
| 11475781 23 18340498789267364046 |
| 11720765 8 17334228827631055711 |
| 11828042 291 14188481191594583188 |
| 12838862 33 18186798046837917077 |
| 13911987 19 16988567883673407079 |
| 14040221 275 16154257296337638437 |
| 14040221 310 18059284479546329271 |
| 14767858 380 14333416644601765622 |
| 14904525 67 18055916739617732732 |
| 15350500 185 17632856430378424772 |
| 15350500 55 18273215300940444134 |
| 15840311 113 18115308864986504930 |
| 16067689 68 17822004337805537666 |
| 16664035 7 18196374943223130667 |
| 19246450 95 18408602587206226994 |
| 19304671 126 17843417189332819589 |
| 195137 95 18412543206546054992 |
| 20982279 24 13768472126107068328 |
| 21033648 29 18271818924909577878 |
| 21133410 221 18128805520847597993 |
| 21585481 151 8286188467005695581 |
| 23522609 53 16951994927425432150 |
| 249057 25 17314242231367264103 |
| 2835820 25 18408880742072750792 |
| 3525247 154 17989204802629309049 |
| 3918712 181 18272086071912448792 |
| 393628 179 18272647931192226321 |
| 3991529 202 17968929783455561346 |
| 4330586 98 11887377149644890084 |
| 4403749 210 18201999966874342895 |
| 44249763 50 18131078172690315407 |
| 44802255 64 17847062211939531087 |
| 504843 32 16845010242677424302 |
| 5372103 7 17918273130040909605 |
| 54728670 133 15069166906464943919 |
| 6058803 2 16519370159774024038 |
| 6201320 215 18341612603014851545 |
| 6201320 77 13118272646911740898 |
| 636775 8 7925919192739396312 |
| 6697151 62 17127359111994177030 |
| 9555976 147 17605572130470674067 |
| 999808 66 13262671561075920034 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 682.04 |
| 30.22 |
| 4.09 |
| 2.09 |
| 25.89 |
| 1.15 |
| -1.42 |
| 34.81 |
| 13.89 |
| -11.46 |
| 0.89 |
| 3.66 |
| -0.52 |
| 3.34 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1529.022 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 365 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
