6397829 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 14 8 8 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 1 1 1 1 1 3 -1 4 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 2 5 9 10 4 4 11 6 7 8 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 33 13 14 15 34 16 35 17 36 17 37 38 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 2 3 11 33 12 2 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 -2.2158 -1.1993 0.5914 0.1795 -3.9899 -4.0674 -4.5136 -4.8972 -1.6427 -2.186 1.041 2.468 3.3831 2.8885 4.7412 4.2466 5.1729 -3.4386 -5.0952 -3.7553 -4.5215 -3.9076 -5.5429 -4.5947 -5.9336 -4.9118 -1.596 -2.3203 -0.6469 -2.8315 -2.5207 -1.1707 0.6493 3.0576 2.2074 5.4624 4.5819 6.2299 0.2029 -0.1045 1.3907 0.228 -0.2887 -1.7977 0.5061 0.0079 -0.8009 2.0204 -0.634 -0.3708 -1.4075 0.9125 -1.1567 1.1634 0.1287 -2.0659 -2.0889 -2.4169 1.5866 0.3267 0.2139 -0.551 -0.2793 1.073 -1.8661 -0.6681 -0.4788 2.2099 2.65 2.3262 -1.6444 -2.4122 1.7353 -1.9624 2.1601 0.3232 -0.3212 0.9842 1.1 0.7679 0.0601 0.3815 1.2771 -1.1544 -1.8112 -0.8064 0.2755 0.0692 0.2017 -0.2562 0.0058 -0.4524 -0.3213 1.2393 0.6297 -0.4678 1.0906 2.1735 1.518 -2.0471 -0.9372 -1.4123 -1.568 -2.6589 -2.1298 -1.6684 0.0228 -1.0763 0.0731 0.4569 -0.4441 0.107 -0.7241 -0.4779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00619F8500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.2777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16515951580337806509 10680689 15 17603307055344950147 11045515 52 18187085048546429125 11287383 113 17822295712211807970 12236239 1 18060140934046022430 12251169 10 10952044571915330955 12403814 3 18342735209119517445 128620 24 18259985980902736164 13167823 11 18410011026914446642 13533116 47 7925643201819185788 13760787 5 18342739615402437361 14123238 8 18272369771718459390 14251764 18 18131074836117313297 15048467 5 16515957087435283205 17834072 33 18410012173380402015 17844677 252 18187369809088225044 1813 80 15985106323076559584 18186145 218 17967246481985647858 19489759 90 7997973449102477255 200 152 18343022185680204754 20281475 54 18342736334216384355 20300324 65 18186239524188448053 20645477 56 17313105293372643590 20645477 70 18260831445890732826 22094290 60 18187644678610787109 22854114 59 16805603668216400566 23402539 116 17458059387029346367 23402655 69 18113896035409634957 23557571 272 17967534536520096429 23559900 14 18259702315788064882 3268164 11 16226038994609098639 351380 180 17676204684735140204 4028521 119 17240475888626503117 4214541 1 18335138652785976876 465052 167 17988363792830464703 5104073 3 18410856572577472416 5281201 14 18186804639153325700 542803 24 18060140938061356474 58051976 378 18335419041210080990 7495541 125 18201717392496196040 77779 3 18334858303164342950 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 351.35 11.7 1.57 1.2 4.75 0.15 -0.18 -1.38 -0.67 -0.09 -0.06 -1.2 0.05 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.156 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 9 8 20 13 17 7 22 23 19 16 18 10 15 12 24 4 5 3 6 2 21 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 0.54 10 -0.08 11 -0.14 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.44 3 -0.63 33 0.06 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.77 5 -0.08 9 -0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 3 anion 4 5 6 7 8 hydrophobe 6 12 13 14 15 16 17 rings 17 0 0 0 1 1 0 0 1 1