15996929 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 16 8 8 7 7 6 6 6 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 15 15 15 18 18 19 19 20 20 20 21 21 22 7 11 16 17 6 17 26 12 16 31 7 9 13 9 14 16 23 11 17 18 19 15 24 25 14 27 28 20 29 30 21 32 22 33 34 35 36 22 37 38 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.0568 -3.667 3.4754 1.3698 -4.1343 0.3677 0.5485 -1.9863 -0.9153 3.3787 3.1612 -5.4543 -0.5386 -1.7951 -6.5315 -3.2984 2.7451 4.286 3.851 -6.6231 4.9605 4.7432 -1.0683 -5.4627 -5.648 1.0191 -0.4257 -2.6035 -7.5003 -6.3359 -3.8081 4.4729 3.7017 -6.812 -7.445 -5.7023 5.6565 5.2691 -1.1337 1.8563 2.6088 1.7248 -0.3257 0.7308 -0.5727 0.2415 1.1344 0.3885 -0.8746 -0.0476 -1.4634 -1.0621 -0.1391 0.672 1.6296 0.5362 -1.9805 -1.524 -0.5703 -1.8293 2.154 0.9515 -0.7731 2.6804 -2.4759 -1.7846 0.1158 0.5951 -1.2823 1.512 -2.9751 -2.2864 -1.5567 -1.7865 -0.4483 -2.6935 -1.784 0.2907 -0.5339 -0.4903 0.8356 -0.5345 -1.0184 -0.1348 -0.1275 0.1299 -0.4242 1.3547 -1.026 -0.5748 0.2806 0.321 -0.368 1.1916 0.0949 -0.3442 1.7053 1.1565 0.2238 1.8038 2.1521 -0.4874 -1.4092 -0.6355 0.7253 -0.5097 0.9188 1.6343 -0.3203 0.4182 -1.0667 -0.8743 2.5299 1.5514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4180100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.9946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 10231459835912748522 11719270 70 18202283598520676655 11724838 91 18130500924447600975 11796584 16 16515692156197940587 12251169 10 18341325631086390188 12403259 118 18341895147908215649 12403260 363 18409733950321883237 12596602 18 18060417989090313035 12633257 1 18408879659688244570 12644460 14 18334587858270628148 12670543 26 11818992972452800723 12839892 36 18131349722250831823 12916748 109 14764354829713713579 13533116 47 18113337517957441355 13583140 156 18040985207748559311 13675066 3 18201155460096680116 13911852 28 17970904462487507746 13914758 101 17968370170738713541 14211702 104 17968949729030690467 14251764 18 18342454867771410514 14341114 176 18341612586483802498 14366163 111 11527947850443723803 15183329 4 12612748017679035115 15210252 30 10807640195524429530 15475509 35 17312820468163239434 17349148 13 18341899584572015557 17857418 61 18335420179866778139 17959699 21 11383842545293370587 17980427 23 17560219436536062940 1813 80 17095526154388018758 18222031 100 15213020448841881455 19377110 9 17203601601979120519 1979834 28 17846504703181502894 20028762 73 18342738516181986735 21267235 1 18338518543810341670 21344244 78 18340476825132186368 21637258 2 16443059457580960154 22079108 93 16487252184165253399 22149856 69 17202786872970500179 2215653 11 12973607742214805347 23557571 272 14620504692137311295 23559900 14 15792026605155440597 25147074 1 18200023091905793310 2838139 119 14045444632249761642 2871803 45 7925909292502369926 29717793 49 15068623781700342303 3472631 163 15267048281557179058 34797466 226 14045744850574202865 4072396 5 18201722851436545709 4340502 62 17060622196229389407 465052 167 18334018280697248970 474113 269 17969763229969469803 495365 180 15698005115549358924 5104073 3 17845384254316256827 56633871 153 18269262466250045806 58807428 26 18201716236929064374 59682541 52 12396571975563553707 8509985 295 18273497887828660865 8988823 20 18040997370853166309 960060 61 11241974788738191090 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 434.9 13.98 2.06 1.34 19.52 0.43 -0.14 -3.55 -6.33 -1.51 0.35 -1.07 -0.34 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 927.045 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 240.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 10 4 1 13 8 14 9 11 5 12 3 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.2 10 0.09 11 0.1 12 0.3 13 -0.15 14 -0.15 16 0.54 17 0.54 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.15 26 0.37 27 0.15 28 0.15 3 -0.57 31 0.37 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.55 5 -0.73 6 0.12 7 0.1 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 18 19 21 22 rings 6 6 7 8 9 13 14 rings 7 1 4 6 7 10 11 17 rings 22 0 0 0 0 0 0 0 1 4