4289213 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 16 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 11 15 13 18 7 19 20 8 13 30 9 18 33 8 25 26 27 28 11 12 12 13 16 17 29 15 18 21 22 17 31 32 34 35 36 37 38 39 23 40 24 41 24 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 2.9108 -2.8927 4.2259 -7.1071 -3.4143 2.1318 -5.7582 -4.7636 1.1457 -1.2173 1.3638 -0.1589 -2.5547 4.1301 3.953 -0.9907 0.2895 3.5019 -7.4928 -8.0647 4.99 4.6351 5.6574 5.48 -5.4787 -5.6935 -4.8027 -4.9396 -0.3383 -3.0839 -1.7874 0.4318 1.7688 -7.3348 -6.9657 -8.5555 -9.069 -8.1118 -7.7969 5.145 4.5167 6.3166 6.0003 0.8698 -1.7679 -2.6571 0.023 0.4797 -1.7622 0.2433 0.29 -0.779 -0.2212 0.4373 -1.1099 -0.5749 -0.3629 0.8063 1.0011 1.3235 -1.6593 1.0906 -0.061 -0.3591 1.9716 0.8063 1.9721 -0.5762 1.1695 -0.633 1.1355 -2.0656 1.4378 1.711 2.2674 -2.7045 2.0895 1.0137 1.0047 -0.2855 0.8691 -0.8772 -1.2603 2.8952 0.8021 2.8814 -1.915 0.284 -0.0694 0.3513 0.5147 -0.2458 -0.154 0.9966 -0.4803 -0.2628 -1.1428 -0.0759 0.1852 0.2576 -0.4849 -0.8821 -1.3307 -0.0801 1.2762 -0.7533 1.3679 -0.1044 1.7423 1.0057 -0.8289 -0.7411 1.5865 1.6678 0.4147 0.4718 -1.0832 -1.8535 -0.1176 0.8534 2.2321 1.5345 -0.3769 -1.3314 -1.4335 1.9568 -0.6672 2.6052 1.2919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004172BD00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.9547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968095356285951865 10165383 225 18411982495119868900 10498660 4 14333124213400307650 10591671 39 14836124381854227361 10670039 82 14189309157391346034 11408170 132 12247129546619864859 11719270 70 17967816046431766083 11796584 16 14129353883039069817 12236239 1 18272653425045520423 125118 31 18343024346582141497 12516196 113 18413671310182629001 12596602 18 18060139821660276539 12616971 3 17168143489822883559 12730499 353 12751241402200686253 13533116 47 18340210691393177082 13540713 4 17971741187031200060 13685833 64 12901539152992099152 13782708 43 15213594446263786321 14170010 4 18333734619951365501 14347332 77 8213876863710283259 14347424 109 16877940568288957412 14528608 73 12823301190745134952 15142383 8 16298379167572451797 15183329 4 16370727002969002949 15475509 35 16951114077099169882 1813 80 16443350866500398814 1979834 28 18334862701506487166 20157964 124 18341895186093149978 20511986 3 18340476829590241655 20567600 234 18342452660063541305 21130935 74 18411705362007461363 21150785 3 14620794929211360849 21344244 181 8646771122700404361 21360443 126 15267052658640946765 21792934 111 18188205404188075365 21859007 373 17313369090575422093 22149856 69 18337409153863176449 22182313 1 17896025573462907750 22224240 67 18411131463422227514 23081809 10 12829499155830678979 23424782 7 13038895664978355037 23559900 14 18114195124754602214 3004659 81 16950575371370827630 3472631 163 17489305343122713112 34797466 226 16774085080885133125 4072396 5 18187366544823097461 4340502 62 18410011039509081254 465052 167 16153708726214323952 5104073 3 18189612744268863377 8988823 20 18411698798637692604 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 471.08 19.03 1.88 1.4 37.54 0.56 0.01 -4.71 7.18 -2.78 -0.02 -1.01 -0.53 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 997.518 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 264 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 25 7 27 22 11 29 2 13 21 24 17 10 16 6 26 14 28 18 30 20 8 12 5 15 4 23 1 19 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.09 11 0.1 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.15 17 -0.15 18 0.54 19 0.27 2 -0.57 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.55 7 0.27 8 0.3 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 14 15 21 22 23 24 rings 6 9 10 11 12 16 17 rings 7 1 6 9 11 14 15 18 rings 24 0 0 0 0 0 0 0 1 4