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Showing structure for CHEM043854: 9-Hydroxymethyl-10-carbamoylacridan
135291 -OEChem-10101915193D 33 35 0 0 0 0 0 0 0999 V2000 1.1390 3.4402 1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -3.4675 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -1.2313 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -3.0270 0.8843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 1.0657 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 1.6144 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -0.3981 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 0.7240 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.6716 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 1.9546 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -0.8966 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 3.1055 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 1.2480 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.2506 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -1.4808 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -0.0814 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -2.6410 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.4288 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.9367 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 2.6946 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 2.4917 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -1.9344 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.4187 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.7100 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 1.8481 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 2.3129 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -2.5448 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -0.5730 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 0.8598 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -1.5813 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 3.2031 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -4.0130 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -2.4070 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135291 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.28 11 -0.15 12 0.42 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.57 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.4 32 0.37 33 0.37 4 -0.8 5 -0.14 6 -0.17 7 0.11 8 0.03 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 donor 6 3 5 6 7 8 9 rings 6 5 7 10 11 13 16 rings 6 8 9 14 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0002107B00000001 > <PUBCHEM_MMFF94_ENERGY> 84.2208 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.566 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15743597100104002591 10693767 8 18057586704052830751 108231 29 18341892978575132808 10967382 1 18338235964130061767 11132069 177 18339635651106570736 11578080 2 16770694341470023283 11680986 33 18122904501679968585 13132413 78 18341613651287915477 13140716 1 18266178322857971960 13380535 76 18409167675441341055 14178342 30 17473812936724669656 14223421 5 17906173210650911720 14790565 3 18338814315842390684 15196674 1 18410011005143860365 16945 1 18194402422892924860 193761 8 17977948217273414228 19591789 44 18410013200014878631 20028762 73 18129100190296378239 20510252 161 18270397158086240704 20511035 2 17984138437831511716 20645476 183 17969242159877466710 20739085 24 18118712953023230625 20905425 154 17838334073393384022 21029758 11 18342452651357795820 21267235 1 18338526243800356743 21421861 104 17540258644567759097 21634736 98 18056178401234281911 2334 1 18410293596864867388 23402539 116 18343010074067764894 23463225 33 18335420102077123900 23558518 356 17756139347224622251 23559900 14 18341335570142282380 238 59 17756100632753387901 25 1 18335416820959571175 2748010 2 18410015437602805356 3084891 72 18339359665351375826 335352 9 17833831568924450476 34934 24 18125430917913904189 350125 39 17904493144009330537 352729 6 18409175419304143078 43471831 8 18191585242211499002 54173680 148 18191590958723396579 589210 1 17906452482298869392 7364860 26 17979634541819879055 81228 2 17611180851221588555 8809292 202 18335704995779269347 9709674 26 18341054111559398982 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 5.48 3.8 0.7 0.39 0.47 0.05 -0.5 -0.67 -0.16 0.74 0 -0.07 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.604 > <PUBCHEM_SHAPE_VOLUME> 195.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043854: 9-Hydroxymethyl-10-carbamoylacridan
