2319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 9 10 9 10 11 13 14 16 17 12 24 25 15 26 27 16 17 18 28 29 22 30 31 20 21 32 33 34 20 21 23 35 36 37 38 39 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -4.0925 -4.2881 -4.4792 -0.208 -0.2409 1.6776 1.6549 1.8399 0.4472 0.4242 2.8122 2.1231 0.463 2.3175 3.117 -0.2305 -0.2418 3.7616 -2.291 -1.6004 -1.6115 2.4016 -3.7559 3.4363 3.4808 1.485 1.49 1.7079 2.2344 3.7905 3.7366 4.4465 3.9041 4.0798 -2.149 -2.1781 1.7384 3.1292 1.802 -0.8684 1.1795 -0.4614 3.5309 -3.3681 2.5552 -2.2721 0.1477 2.5134 -2.3089 -0.0722 -0.4031 0.1029 0.4086 -0.6908 1.2664 -1.1054 0.8706 0.0148 1.2225 -1.1491 -1.0809 -0.0319 0.8128 -0.901 0.426 -1.2914 1.1866 -0.4833 -1.5036 0.1946 0.0936 1.7753 1.1181 2.1179 -2.0749 -0.2786 -1.2782 -1.9855 -1.3009 -0.614 0.7998 -0.2744 1.0645 0.2836 1.2194 0.784 0.0507 0.9865 -0.2594 -1.5805 0.5222 2.1432 -2.7086 0.1599 0.62 2.1096 0.0011 -0.0994 0.3608 -3.9929 -0.2749 -0.4264 0.0026 -1.9083 -1.4823 2.6188 2.7722 -2.4128 -2.8923 1.756 1.5111 3.1291 -0.381 0.4307 -4.3318 -4.7865 -3.8498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000090F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.9807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18269853058702369232 10967382 1 18335124432228251609 11578080 2 13467563164878416002 11640471 11 16806467949033550046 12553582 1 18334858295091568057 12596599 1 18060140933967076551 12617007 42 18270418151496123573 13140716 1 15956114757194699713 13149001 5 18047781426347715174 14115302 16 17530679926799399760 14289901 80 15841259433233767763 14790565 3 18334575762962935800 14863182 85 18260540095961393026 15664445 248 18340497681055363036 15848702 105 16807604869420447830 16945 1 18335133211463079905 17980427 23 17767378525140835976 18186145 218 18343588443038135787 19765921 60 16590019228208692684 20233049 118 18040431109596192548 20511035 2 17622707035836867392 20600515 1 18337379543752320552 20645476 183 16733274554841314154 20691752 17 18335991878104163584 20905425 154 18125428718621473746 2334 1 17829884696285922931 23402539 116 18268967908680755528 23419403 2 17557456389627560746 23526113 38 18198366068053872766 23559900 14 18337679711090828188 2748010 2 17972884945195657763 2818148 4 17834983891823551835 298252 57 16807324459822506150 3060560 45 18336535097320692239 394222 165 16588322600030819236 484985 159 15473714428434049334 5262128 65 18129398110063710637 633830 44 18412550933524497493 84936 31 16917345944215687796 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 413.09 6.27 2.83 2.54 6 0.34 0.39 -0.85 1.36 -2 1.14 -2.37 -1.69 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 859.84 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 5 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.34 10 0.91 11 0.37 13 0.1 14 0.37 16 0.13 17 0.13 19 -0.14 2 -0.34 20 -0.15 21 -0.15 23 1.16 3 -0.34 35 0.15 36 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 22 hydrophobe 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 13 16 17 19 20 21 rings 23 0 0 0 0 0 0 0 1 1