70374453 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 8 8 8 8 6 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 15 16 16 16 18 18 18 8 18 13 17 32 17 6 7 9 10 19 11 20 10 11 12 21 22 23 13 24 15 15 16 17 25 26 27 28 29 30 31 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 5 21 12 13 24 3 1 14 16 17 15 13 25 3 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 5.8706 -2.0167 -6.3432 -5.0081 1.976 3.0243 2.2365 4.5935 0.5935 4.3331 3.5452 -0.5033 -1.854 -4.2794 -2.9751 -4.8714 -5.2153 6.8941 2.8387 1.456 0.5013 5.0993 3.7431 -0.4581 -2.6797 -4.9019 -4.3153 -5.8932 7.8448 6.9722 6.7628 -6.976 1.0123 -1.9885 0.6342 2.1552 -0.414 -1.2825 0.934 0.5445 -0.9205 -0.8033 1.4133 -0.1548 -0.7817 -0.1323 0.1963 -1.5004 1.0185 0.0697 -2.3358 1.6425 -1.9972 -1.532 2.4632 0.9176 1.2369 -2.0192 -2.1084 -1.4496 0.6129 -0.7109 -0.3451 1.3762 0.0632 -0.2524 0.7735 -0.2651 -0.1037 0.2001 -0.3509 0.009 -0.165 0.2564 -0.2945 -0.0666 -0.1329 -0.0052 -0.0089 -0.1663 0.1302 0.3792 0.3965 -0.6116 -0.2874 0.4978 -0.4926 0.0808 0.1051 0.7968 -0.8847 -0.5585 0.3794 -0.3852 1.3844 0.8801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431D43500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18259705601438111032 11089746 13 18060412538871603116 117890 112 18342738502905752424 12091667 2 18342175591918455007 12107183 9 17760362197877918283 12236239 1 18413106178132496786 13073987 5 18335420158128386027 13167372 99 18410011005560903600 13533116 47 17346319233330057262 13668630 136 7925913690095356688 13740256 8 8718820994644635655 13785724 45 17762334722045097042 1420 363 10809344433972140872 14251764 18 18334294283743121767 14341114 176 18335143050805925845 14350574 20 9943804491230510994 14729087 3 18130782365602617632 15048467 5 18413670209974526144 15188451 53 15936986248832815987 15196674 1 18410573985388860543 15501527 16 18412265025988393977 15778101 99 18342461418176909065 17834076 25 18202282511286821106 20281389 69 18408602569683330064 20621476 66 18343026554100132505 20645477 56 18411135840289151719 20645477 70 18272374131643703758 21150785 3 15626216936040879165 212847 35 18343863307864901680 23402539 116 18272365390857098957 23402655 69 18412823607865305318 23536379 177 18409446981701926714 23559900 14 17846492655908884106 2916195 48 18342452681485448472 29717793 49 17489595545884166396 300161 21 18201715159034236350 351380 3 10881404248592667521 3545911 37 18412265042925650542 4073 2 17968382346385942482 4214541 1 18410292532024162391 42788 4 18411136948127041342 4325135 7 18272930553446821071 465052 167 11169913870960020176 5104073 3 18334855043221122363 542803 24 18343299271058024375 54446538 1 18408884078993165045 59755656 215 18343026554252970654 59755656 520 17530962513988621747 77779 3 18409167731476213575 8272917 22 18411983520947542590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 16.86 1.64 0.66 0.32 0.09 -0.01 4.78 -2.26 1.23 0.12 0.06 0.01 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 47 53 8 34 4 37 25 55 5 29 18 11 43 46 3 44 12 54 30 16 6 33 26 38 2 41 57 23 13 35 20 56 36 45 17 50 22 15 19 27 52 21 24 48 31 51 42 14 7 9 49 28 40 10 32 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.15 11 -0.15 12 -0.14 13 0.54 14 -0.12 15 -0.14 16 0.14 17 0.71 18 0.28 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.65 32 0.5 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 0.08 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 6 5 6 7 8 10 11 rings 18 0 0 0 2 0 2 0 1 3