9903250 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 39 40 41 42 43 44 45 46 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 4 7 8 3 5 6 20 4 10 21 9 22 7 23 24 8 25 26 27 28 29 30 11 31 32 12 13 14 33 34 15 35 16 36 18 37 38 17 39 17 40 19 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 10 4 21 2 1 4 1 3 9 22 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 39 40 41 42 43 44 45 46 2.4973 0.4551 0.0282 1.2405 1.1335 1.5392 2.4315 2.632 1.0544 -1.3325 2.2778 -1.8045 -2.1047 2.0764 -3.0537 -3.3539 -3.8283 3.2757 -5.164 -0.3671 -0.0935 1.3753 1.3611 0.4633 1.103 1.9726 2.5267 3.2982 3.6223 2.5898 0.8306 0.2115 3.1766 2.4631 -1.2228 -1.7793 1.9144 1.182 -3.4136 -3.9471 3.445 4.1839 3.1103 -5.8488 -5.0615 -5.6297 -0.8252 -2.3463 -1.1481 -0.1561 -1.8305 -3.117 -1.0973 -2.128 1.2009 -0.5214 2.0873 0.4811 -0.9513 3.4465 1.0562 -0.3763 0.6275 4.3561 1.242 -3.0322 -1.5829 0.0742 -2.669 -1.1582 -3.61 -3.9024 -0.1764 -1.7025 -2.556 -1.9766 1.0847 1.7462 1.625 2.2327 0.8112 -1.7204 3.3119 3.9345 1.8354 -0.7157 4.5376 3.9142 5.3224 0.5242 2.1077 1.5689 -0.2561 0.2785 -0.6206 -0.7167 1.5629 -0.5069 1.1969 -0.952 -0.0193 -0.366 -0.2145 -1.2108 0.7114 0.4549 -0.9774 0.9448 0.1005 0.2405 0.3498 0.5032 -1.6271 -1.7842 2.2317 2.1091 -1.3836 0.1242 1.7826 1.4946 -0.7534 -2.038 1.047 -0.4498 0.208 -1.286 -2.0674 1.4019 1.5307 0.0503 -1.644 1.7899 -0.8257 0.6627 0.7274 0.8143 1.0117 -0.5862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00971C9200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17968386645711099419 104564 63 17621603804651127774 12293681 160 18119843273205411982 12633257 1 18041267803690544593 12707595 3 18263641754007215791 12788726 201 17255397124682666232 13134695 92 18267020540175206158 13140716 1 18335135440218803481 13878862 14 18262786364843943709 14123255 52 18196092372244198328 14142880 1 17615397499425020604 14178342 30 17897171436446183259 14223421 5 18263092157397352523 14713325 29 17472421431829943792 14955137 171 18410012096651434338 15230672 131 18119819264876940788 15238133 3 17899418588556764413 15534591 1 17839744003988206524 16945 1 18338228267585922071 1813 80 17485664662512733294 18785283 64 18335706065279289345 20600515 1 17175438496201637742 20671657 1 18412832378024980565 20723712 36 18339905079253800728 21041028 32 18050568443584818308 21524375 3 17977096083188313232 21731228 192 18047468104289120912 2255824 54 18342173358229291855 23175994 123 18195536887012217143 23419403 2 17613206027223102786 23558518 356 17901949965188159790 23559900 14 18340208484323318859 238 59 18048279423611050293 2748010 2 18187366583641365999 3091708 16 9256302973037766996 31174 14 18335138644644370405 350125 39 18194968675824078262 474 4 18341888627757262377 495365 180 18335411362298834917 5104073 3 18333741221732851049 5939293 188 18337948996074704896 7364860 26 18411140216523229308 81228 2 17329414057226618684 84936 182 18201438133417246169 9862522 239 17905315574807877600 9981440 41 18052532459130906736 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 386.03 6.78 4.21 1.17 8.3 3.67 -0.13 4.56 -0.72 -6.43 -0.34 -0.01 -0.4 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 807.161 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.81 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 19 0.14 3 0.14 35 0.15 36 0.15 39 0.15 4 0.27 40 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 18 hydrophobe 6 10 12 13 15 16 17 rings 8 1 2 3 4 5 6 7 8 rings 19 2 2 0 0 0 0 0 1 1