54682633 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 8 8 8 10 10 11 11 12 12 12 13 13 14 7 25 9 6 9 17 7 8 9 6 7 10 11 12 15 16 13 18 14 19 20 21 22 14 23 24 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 -0.5891 -2.2991 -0.048 -1.5531 0.8804 1.063 -0.4999 -2.9925 -1.3462 2.0237 2.3392 -3.7382 3.3012 3.4587 -3.4846 -3.0849 0.1194 1.9401 2.4698 -3.2862 -4.7768 -3.7576 4.1736 4.4517 -1.5214 -2.4523 2.018 1.6803 -0.2421 -0.563 0.8253 -1.0769 -0.6591 1.2422 -1.3765 1.3878 -0.5281 -0.8177 0.5621 -0.0475 -1.6871 2.6814 -2.4587 2.4652 -1.1554 -0.8517 0.5025 -1.4649 0.9928 -2.718 -0.1781 -0.2275 -0.0255 -0.2216 -0.0413 0.0321 -0.1515 -0.3618 -0.1631 -0.0239 0.1465 0.9495 0.0882 0.1778 -1.1285 -0.7263 0.0242 -0.0902 0.2059 1.7257 0.8239 1.317 0.1061 0.265 -0.1556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342640900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.5174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411704309191282179 10608611 8 18411411800338385344 10967382 1 18339077202384273196 11132069 177 18272081733957984363 11471102 20 18411132558575415503 11471102 22 18335717047615764387 12032990 46 18409453578587089774 12382932 28 18268147745751944170 12932764 1 17775556559494381196 13140716 1 17978226389562783872 13221675 6 18411136973928552094 13380535 76 18121209888411287461 14144814 61 18410853257036785906 14325111 11 18410853226977542828 15219456 202 18341049618696286660 15309172 13 18341899601578123091 15775835 57 18201161043490737976 16945 1 18338510962464875628 17844478 74 18259990383307563521 193761 8 17834957473242310983 200 152 18059561495655194797 20510252 161 18272651233768440792 20588541 1 18340771554002814670 20645477 70 18340196410896008655 21267235 1 18410018732238736938 21501502 16 18410572842948782188 2334 1 18410853231124726148 23402539 116 18341880922464490847 23463225 33 18408885122606816876 23552423 10 18333730195871163484 23559900 14 18199467655053348462 2748010 2 18338511928711256588 5104073 3 18338231570921857312 528886 8 18267294344440377200 7364860 26 18270400615693292668 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.58 2.01 0.69 0.44 0.02 -0.06 -0.26 -0.88 0.19 0.13 0.27 -0.04 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 585.639 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.5 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 -0.15 11 -0.15 13 -0.15 14 -0.15 17 0.37 18 0.15 19 0.15 2 -0.57 23 0.15 24 0.15 25 0.45 3 -0.55 4 -0.12 5 0.03 6 0.12 7 0.05 8 0.14 9 0.62 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 donor 1 12 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 5 6 7 9 rings 6 5 6 10 11 13 14 rings 14 0 0 0 0 0 0 0 1 15