95510 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 7 7 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 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 5 14 13 4 5 13 16 6 7 8 9 17 10 18 12 19 11 20 11 21 22 15 23 15 24 25 1 2 3 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 4 5 13 16 3 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 -1.3981 -0.1223 -0.0404 1.2199 -1.295 1.6869 1.9317 -2.175 2.8657 3.1104 3.5774 -3.3019 -0.0756 -2.5059 -3.4779 -0.0565 1.1424 1.589 -2.0279 3.229 3.6623 4.4945 -4.0414 -2.5961 -4.3483 -0.0794 3.3856 0.834 0.1295 0.0843 -0.9272 0.5276 -0.3395 -1.5859 -0.131 -1.1877 -1.0156 2.2703 -0.7407 -1.2243 0.8672 -1.2491 1.3323 -0.1715 -2.4091 0.1755 -1.7013 -1.3794 -0.8775 -1.7488 -1.0705 -0.0067 0.714 0.3394 0.2494 1.121 -0.7921 1.2041 0.7711 -1.1422 -0.3604 0.7497 0.3112 -1.4746 -0.6136 1.8147 2.0049 -1.436 2.2642 1.3793 -2.0259 -0.6337 1.4567 -2.5472 -0.9904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001751600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.9591 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 10618630 7 18343022155642132102 11578080 2 17916851469985776761 12251169 10 13901903431676266791 12553582 1 18412267233074505250 12707595 3 18336542819497843107 13296908 3 18342449348516889065 13299463 15 17240207624921721970 13538477 17 18117563916206334888 15653759 3 15123514704693553578 15906896 17 17976825281089561553 16945 1 18190743222446968713 17804303 29 15913065212864462239 1813 80 18129678463958823116 18186145 218 16805324374882687714 200 152 18186523185451244394 20361792 2 18343295985476530343 20645477 70 18052528057354151271 20671657 53 18340762728034867091 20711985 344 18196646307082098145 21296965 67 18413386540375061169 21524375 3 17328019876256291216 21713013 43 17603872234091628979 21731516 1 18342736312509406638 22112679 90 18199772304497143168 2255824 54 18125442166048052437 23402539 116 18409173182280121302 23419403 2 15734221890164810832 23557571 272 18129655297564897256 23598291 2 18129956692478483809 449060 23 17989211442679570966 465052 167 18198916975431328903 7364860 26 17843119470162385665 74978 22 18268989959296235871 81228 2 18196082253285366601 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 5.84 2.18 1.3 0.04 2.41 0.16 -4 0.95 -0.16 -0.21 0.25 -0.3 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 643.316 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 12 10 7 9 5 15 8 11 16 6 13 14 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 0.36 14 0.16 15 -0.15 17 0.15 18 0.15 19 0.15 2 -0.56 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.49 4 -0.14 5 0.17 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 2 acceptor 6 1 5 8 12 14 15 rings 6 4 6 7 9 10 11 rings 15 1 0 1 0 0 0 0 1 2