60100453 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 9 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 10 8 9 17 5 6 7 10 11 8 17 9 18 12 13 14 15 19 20 21 22 23 24 25 16 26 16 27 28 1 2 1 3 1 2 1 1 2 1 1 2 1 1 1 2 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 -1.2945 3.0794 -0.1569 0.2868 -1.1592 1.0158 0.9525 2.3976 2.3371 -1.9037 -1.8084 3.2472 3.0849 -3.2974 -3.2023 -3.9468 0.3679 0.4111 -1.2436 3.0252 4.3105 3.0896 2.8666 4.1657 2.8059 -3.8769 -3.7078 -5.032 -0.4066 -0.3963 3.1761 -0.3193 -0.3217 0.8629 -1.54 0.771 -1.5244 -0.3662 -0.2801 1.9993 -2.8157 -0.3692 -0.2833 -0.3277 2.1411 -2.4803 -0.2451 2.5714 1.7371 2.632 -3.3706 -2.645 -3.4278 -0.4038 -0.2509 -0.33 2.1818 -0.0417 -0.0341 -0.1389 -0.191 -0.0713 -0.1581 -0.0251 -0.108 0.9877 -1.4248 0.0472 -0.1241 0.9326 -1.48 -0.3014 -0.0508 -0.21 -2.3535 0.9538 0.0766 -0.8323 -1.042 -0.0819 0.7394 1.8504 -2.4407 -0.3442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03950F6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.4522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18269002989921258388 10967382 1 18411135878864723116 10980938 120 18411134783521488076 11471102 20 18410006671564134796 11640471 11 17559699375967661233 116883 192 18125156026636748740 12236239 1 17632297886755507087 12553582 1 18268435624921162126 13140716 1 17979631557033814856 13581323 91 15140951889889616283 14178342 30 18055619866312165546 14817 1 14529248792087023465 15042514 8 17329992391832262402 15219456 202 18113335340525086071 15309172 13 18194123147092534980 16945 1 18339078306032729708 1813 80 17914914036625312254 18219364 16 18120097444225689000 19049666 15 17895185559221406429 20361792 2 18343017744584073359 204376 136 18122342643244371800 20645476 183 17845650494927787711 20645477 70 18410000023097575383 21501502 16 18267309720724100556 21639500 275 18267575986947199253 22112679 90 17346602962757844707 23419403 2 17107841766988239608 23493267 7 17386000711066069128 23526113 38 18113609101761554289 23559900 14 17022900117128781254 23598291 2 18060698394757121791 25 1 18263921201632736188 2748010 2 18338224956487812388 474 4 17985258827316646568 54173680 148 17618785756681577086 63268167 104 18343018942779533425 77492 1 17704354381271277231 81228 2 18117556223951809504 84936 182 17700970208967021769 9981440 41 15690097715691205448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.62 5.96 2.53 1.18 1.77 0.94 -0.24 -1.53 0.41 -2.91 0.09 1.2 -0.18 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.19 10 0.19 11 -0.15 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 0.48 18 0.15 19 0.15 2 -0.62 26 0.15 27 0.15 28 0.15 3 -0.56 6 0.07 7 -0.15 8 0.17 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 6 7 8 9 rings 6 5 10 11 14 15 16 rings 17 0 0 0 0 0 0 0 1 1