7608 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 7 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 8 10 26 3 4 5 11 6 12 13 7 14 15 8 16 17 7 18 19 20 21 9 22 23 24 25 27 28 29 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 8 1 5 9 22 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 26 27 28 29 -2.042 0.8259 2.0839 1.2699 -0.3807 3.22 2.6917 -1.6506 -2.8104 -3.2077 0.6139 2.205 2.0691 0.6274 1.2806 -0.5788 -0.1466 4.1193 3.4855 2.687 3.3177 -1.4454 -3.6598 -3.1631 -2.4928 -2.2423 -3.3383 -4.1329 -3.0857 0.6247 -0.1889 -0.9862 0.6355 -1.0656 0.0112 1.0617 -0.2752 -1.2259 1.4088 0.4844 -1.8301 -1.3865 1.5026 0.0255 -1.6958 -1.7561 -0.4838 0.4892 2.0465 1.1371 0.3048 -0.7202 -1.7328 -2.0045 0.0949 2.2128 0.825 1.8875 0.7352 0.2981 0.6282 -0.906 0.0115 0.4228 -0.5556 -0.3496 -0.6432 0.3584 1.1394 -0.0623 1.6467 -1.0868 -1.8177 0.8893 -0.8098 0.0424 1.3727 -0.0742 -1.4504 -1.2579 -1.1134 0.2624 -1.3467 1.5828 1.0906 0.3698 -0.619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001DB800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.8703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17313097579685259086 12162725 195 18409727395631668060 12932741 1 16056878048080024043 12932764 1 18341902912733943312 14144814 61 18260263066359631722 14325111 11 18411699893706348074 14390081 3 18271806851756014640 14897335 6 18270677563568251383 15775835 57 18410579474241332073 17844478 74 16081089251189777204 20279233 1 15769772450832814598 20653085 51 18341066158594160104 20711983 171 18343587338777879533 20715346 28 15213018271256655982 23402539 116 18058998596935536551 23552423 10 18339642239544666031 29004967 10 16443061690752762226 3248919 1 18260263079234185586 5084963 1 18187352268399395007 8030462 33 18410572932889933342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 5.57 1.38 0.9 0.84 0.08 0.05 1.1 -0.29 0.62 0.02 -0.03 0.05 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 382.162 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 2 17 3 16 5 14 15 4 13 11 10 7 8 6 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 10 0.27 26 0.36 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 5 2 3 4 6 7 rings 10 1 0 1 0 0 0 0 1 1