25200543 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 7 9 13 28 11 6 9 11 12 8 10 15 16 10 20 14 13 21 14 22 17 23 18 24 19 25 19 26 27 1 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 0.2363 -1.3083 -4.0875 -3.7205 -1.7178 -1.1235 1.0526 2.4965 -0.8551 0.6008 -3.1089 -1.9192 -3.3091 -3.9024 3.3141 3.043 4.678 4.4069 5.2243 1.2593 -1.4596 -4.9904 2.9062 2.4203 5.3144 4.8326 6.2861 -5.023 -0.8167 2.9419 -2.7702 1.8727 0.622 -0.6351 0.3011 -0.0082 1.8093 1.561 0.7472 -1.7773 -1.6566 -0.3971 0.5232 -0.8318 0.231 -1.124 -0.5925 2.4192 -2.7596 -0.3264 1.1632 -1.2524 0.6437 -1.7649 -0.8202 -2.5046 -0.0649 0.229 -0.2275 0.1353 0.0424 -0.0544 0.0169 0.0034 0.1385 0.1206 0.0491 -0.1449 -0.1387 -0.0421 -0.9941 0.9877 -1.0074 0.9744 -0.0233 0.1954 -0.2202 -0.0392 -1.7729 1.7736 -1.7847 1.7408 -0.0337 -0.2091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0180879F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.2959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334857216632724939 10319926 262 18127387018330872162 10411042 1 18267866275751033367 10616163 171 18411420587857388238 11045515 52 17894628171119388973 11046707 91 18412544327258030691 11132069 177 18343022146819829033 12107183 9 17613711519225117250 12236239 1 17967817132525254518 12390115 104 17771358469660857433 12403814 3 17676207927440938109 12553582 1 18268422606521723583 13103583 49 17976012987416608915 13140716 1 18342457075532735801 13167823 11 18260267438947789818 13288520 33 18413110567151262526 13760787 19 18259985946411180986 13862211 1 18413103992284494967 14386348 63 17418376870401443542 14790565 3 17980487763139069097 15042514 8 18410859841596210043 15196674 1 18411419548380038708 15536298 74 18270398424895929528 16752209 62 18337941320815257163 16945 1 18341333293002435273 17492 89 18335984173381909450 17804303 29 18343864437309555049 18186145 218 14634871955006765604 18222031 100 18129938017744689031 18681886 176 18410293645180288798 18915474 69 18333450963009962038 19422 9 18259984881486242274 200 152 17967814955282855586 20281475 54 18334570244171741466 20510252 161 18129380389176658792 21029758 27 18261962946123212197 21033648 29 16486964073073856378 21267235 1 18409456907239706099 22646028 1 18186800271113601906 22646028 28 18333447647226722242 2297311 6 18272663341702818958 23366157 5 18044091487043166180 23402539 116 18410851045107562140 23557571 272 18131081410741656726 23559900 14 18128827348171485078 2748010 2 18197766894462600489 3004659 81 18114176449967533198 335352 9 18411698808065929791 4214541 1 18410011009765927156 465052 167 18126010605397738751 474 4 17314523706792153340 5104073 3 18341612641896365352 559249 180 18262231110811987618 573450 72 18335414643363705354 633830 44 16226049951023119564 67856867 119 18261109721227564708 7364860 26 17911521218092335713 7970288 3 18268706289059461695 8863177 126 17610069228230007643 9709674 26 18271529672058128918 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.53 9.77 2.3 0.83 6.6 0.36 -0.01 -3.52 -0.53 -2.91 0.12 0.81 -0.06 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.16 10 -0.14 11 -0.17 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.53 4 -0.83 5 0.09 6 0.08 7 0.05 8 0.03 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 1 5 6 7 9 10 rings 6 5 6 11 12 13 14 rings 6 8 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 5