159646 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 7 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 4 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 20 20 18 20 19 20 17 32 5 6 12 8 9 7 21 22 8 23 24 13 10 14 11 15 12 16 25 17 26 17 27 18 28 19 29 19 30 31 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 -3.9541 -4.5746 3.45 1.352 1.7412 2.5024 3.7388 3.1265 0.8608 -0.5328 -0.9223 0.0647 3.723 1.4875 -1.5499 -2.2786 2.8929 -2.8714 -3.2253 -5.0308 2.4465 2.4474 4.3475 4.3488 -0.1392 4.8038 0.8867 -1.3198 -2.585 -5.6484 -5.6472 4.4186 -1.6493 0.6777 -3.2174 1.776 0.5032 2.6967 1.7621 0.3963 -0.5702 -0.245 1.1384 2.1316 -0.8467 -1.8438 -1.2256 1.5021 -1.9727 -0.8239 0.5008 -0.6902 3.313 3.3123 1.9249 1.9249 3.1949 -0.9418 -2.7504 -2.2863 2.5442 -0.855 -0.8544 -3.1288 0.0004 0.0006 -0.0002 -0.0003 0 0 0.0009 0.0005 -0.0002 -0.0003 -0.0004 -0.0006 0.0002 -0.0002 0 -0.0004 -0.0002 0.0001 0.0001 -0.0001 0.9022 -0.9027 0.8955 -0.8928 -0.0007 0.0003 -0.0004 0.0002 -0.0004 0.8903 -0.8915 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00026F9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194683653500247878 10608611 8 18408318882698196213 10616163 171 18267868474283691623 10967382 1 18338799021705572260 11471102 20 18410290341237530524 11578080 2 17314212381264812340 116883 192 18197219144176588500 12107183 9 17982178812174718841 12403259 226 18263358101392467252 12553582 1 17976538317113069626 13009979 54 17773326634096912610 13140716 1 18052248798189889344 138480 1 18410573942787457536 14178342 30 17839159042306359250 14223421 5 18408881832498506804 14576447 43 18056747961358876775 14790565 3 17976828901821468780 14866123 147 17188976722286141146 15042514 8 17545598955575273290 15196674 1 18410573994189863077 15230672 131 14155493226593996707 15442244 35 18268150868166800993 15536298 74 18413389843020133065 16945 1 18410855417563909504 17492 89 18411138043581832203 1813 80 17240486905455059429 18186145 218 17676201364683300203 200 152 18130784594832828413 20559304 39 18411418406303664976 20645477 70 18408881849873515807 21267235 1 18411709763562566142 21421861 104 18042115484068782402 21501502 16 18340211799389121088 221490 88 18408329886288331610 2255824 54 18336269058572591932 2334 1 18410855447565058764 23366157 5 18113902658723965452 23463225 33 18411982446682894372 23559900 14 18339636750729026810 2748010 2 18195235629843207516 2871803 45 18335699455297746893 335352 9 18122626055066606621 33824 294 18338233868576333544 3421961 26 18411697647902909970 34934 24 18342452702886353804 350125 39 18410577258080496236 394222 165 17680138875026885152 4214541 1 18410573951366979045 4409770 3 17106493563795043260 474 4 17969786460977679092 5104073 3 18410857663931773225 543358 83 18412269410612102009 7364860 26 18412544319032066968 77779 3 18410576193271095443 8272917 22 18411705412702335390 9709674 26 18335987540414229659 9981440 41 17905322184636108552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 8.37 2.83 0.6 6.64 0.37 0 1.84 0 -2.9 0 -0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.56 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 32 0.45 4 -0.21 5 0.36 6 0.49 7 0.14 8 -0.14 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 8 1 1 acceptor 1 2 acceptor 1 3 donor 5 1 2 18 19 20 rings 5 4 5 6 7 8 rings 6 10 11 15 16 18 19 rings 6 4 5 9 10 11 12 rings 6 5 8 9 13 14 17 rings 20 0 0 0 0 0 0 0 1 6