44461573 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 9 9 9 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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 18 20 22 10 12 8 13 24 9 10 14 10 11 12 15 12 23 18 19 16 25 17 26 17 27 29 20 21 28 22 22 30 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 3.0713 5.4843 5.6436 -1.4753 -2.1833 0.74 -2.9963 -0.4901 -3.1909 -1.6414 -0.7037 -2.0438 1.9819 -4.0954 -4.4802 -5.3799 -5.5718 3.1377 2.063 4.3747 3.2999 4.4558 0.1064 0.7534 -3.9731 -4.6538 -6.2315 1.1898 -6.5726 3.3648 1.976 0.8002 -1.4309 2.364 -2.687 0.9437 0.6173 0.3533 -0.7009 1.2046 -0.9087 -1.5275 0.3439 1.3941 -1.2453 0.8494 -0.4677 0.8829 -0.7949 0.2833 -1.3945 -0.8554 -1.5479 1.9527 2.4235 -2.2696 1.4533 -1.2234 -0.8892 -2.2768 -1.2443 -0.7779 0.7947 0.5903 -1.0011 -0.1422 0.1909 -0.1923 -0.2222 0.2256 -0.5851 -0.632 0.0938 0.5774 -0.2497 0.5491 0.1365 -0.4712 0.8952 -0.2345 1.1319 0.5671 -0.923 -0.2491 0.9034 -0.5679 0.8493 1.3793 0.1155 1.7619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A66E0500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.3092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341050817066619558 11578080 2 18118372207445406276 12107183 9 17614840717076239945 12236239 1 18334577940552610825 12403814 3 18113334202812505021 12553582 1 18341883117245396341 12788726 201 18272097075539176025 13140716 1 18129373959741978563 13167823 11 18335138695714362475 13533116 47 18261109651990759818 13551218 46 18339922606546447267 13583140 156 17822583788875304937 13862211 1 18272365417392066511 14251764 18 18411421718140064883 14341114 176 18333736797120015346 14386348 63 16415483761432028148 14849402 71 18336541742416503360 15042514 8 18271243949918178423 15196674 1 18411418423230294115 17349148 13 18060416932776030629 17804303 29 18131630119068931465 17834072 33 18334013895356109864 1813 80 17676494895380094806 19489759 90 17132114628611245875 200 152 18261110776997916905 20681677 155 18341050804281535090 21267235 1 18408610253105366619 22646028 1 18335699434018199576 2297311 6 17989216940274613556 23175994 123 15647059270088548117 23366157 5 17978783837927531441 23402539 116 18060412522092427053 23557571 272 17417544531314675088 23559900 14 17916883317310064686 3004659 81 18411425003436741900 335352 9 18343300397357541845 34797466 226 17561090254377832132 4214541 1 18408602531065463121 474 4 17750521865452606380 5104073 3 18341614858046651577 5385378 56 17773610321525423971 542803 24 18409449184761524074 559249 180 18336259033654569451 59755656 215 17917439679153100814 67856867 119 18337669845071583316 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 414.21 12.62 2 0.94 3.71 0.16 -0.01 0.81 -1.28 -0.64 0.21 0.51 0.09 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 926.655 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 20 10 26 5 17 15 23 2 19 9 8 3 4 25 7 6 24 18 21 22 11 12 13 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.47 11 -0.14 12 0.47 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 0.19 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 4 -0.57 5 -0.57 6 -0.6 7 0.09 8 0.11 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 13 18 19 20 21 22 rings 6 7 8 9 10 11 12 rings 6 7 9 14 15 16 17 rings 22 0 0 0 0 0 0 0 1 3