5523860 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 44 9 8 7 7 7 6 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 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 11 16 5 16 36 18 37 7 8 14 15 11 25 26 12 27 28 10 11 12 13 17 29 16 18 30 31 32 33 34 35 19 20 21 22 38 23 39 40 41 42 24 43 24 44 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 10 9 17 13 29 2 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 44 4.6255 -0.7679 -1.5244 -0.0187 1.0674 -3.7799 -3.1498 -2.7285 -0.9997 0.3527 -1.8063 -1.4482 0.5267 -4.3034 -4.9712 -0.455 1.5065 1.4096 2.6633 1.3949 2.6255 3.7186 2.4503 3.6122 -3.8498 -3.0117 -2.4632 -3.1222 0.3325 -4.757 -3.511 -5.0694 -5.7367 -4.6557 -5.4412 -0.5096 1.7009 2.7529 0.518 2.5137 2.8109 3.5039 4.6207 2.37 -2.8886 -2.1169 1.7759 3.6441 3.8798 -1.045 -0.0071 -2.1069 -0.1708 0.354 0.5201 -1.5022 1.7634 -0.3691 -1.7171 2.3734 -0.5207 2.7637 -0.617 -1.2176 2.7604 -1.4181 -2.0187 -2.1189 0.8305 -0.442 -2.6984 -2.7981 0.3427 -1.1056 0.1399 0.3786 -0.9813 -2.2223 -2.4675 4.3522 4.6525 -0.1051 -1.1487 2.093 3.7607 2.4629 -1.5019 -2.5608 -1.0093 1.6339 -1.0637 -0.9613 -0.2177 -0.0595 -1.0063 0.2798 0.2864 0.7559 -0.553 0.8126 0.3191 1.2248 -0.7652 -0.6455 0.2794 0.5236 1.0466 -0.9199 1.3757 0.6104 -1.356 -0.5909 -1.1303 -2.0058 -0.6053 1.0351 1.8549 1.8979 1.7826 0.9893 -1.0361 -1.685 -0.1195 -1.4909 -0.3682 1.9988 -1.556 2.2336 1.7825 0.7957 1.2093 -2.2936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0054499400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.7308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17970630907340702961 1100329 8 18195810670077573193 11582403 64 15749142147285201808 11680986 33 18190462864488887251 12363563 72 18410578353139005319 12403259 226 18269267972471439526 12422481 6 18124284303459155352 12553582 1 18335138644423188235 12633257 1 17535160552457151113 12714826 92 17968665904194561047 12788726 201 18117285748539311994 12839892 36 17547842409813698563 13140716 1 18264192639434906737 133893 2 18123495991780554457 13533116 47 18129379475071239427 13681431 1 18340502152284577216 14790565 3 17762623884633511116 14955137 171 18192738690692504931 15475509 8 18198063574013481213 15848702 151 18342734144073356499 16752209 62 17896035455724154603 16945 1 18201715167518591449 17357779 13 18341600473995422423 17492 89 18197218255731112951 17818456 19 17774740670828202481 1813 80 18341344309535494951 19591789 44 17259905118251926361 20600515 1 18129957710027361602 20645477 70 18265881635735073599 20691752 17 17530675520427029265 20905425 154 18335127722558724456 21304303 282 17107590910664447676 22182313 1 18116131394579401077 23419403 2 18117249589003555364 23557571 272 17983577408171265110 23559900 14 18265608973434888993 2748010 2 18189875604873215125 352729 6 17183330726062170851 5845 1 8423765838118468050 7364860 26 18267866275107156385 81228 2 18195542388944113418 84936 31 18058730358905548468 90525 40 17254272843968204433 9709674 26 18191299593070044963 9981440 41 17619906605675283921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.82 7.31 4.14 1.31 4.26 3.28 -0.09 -6.17 0.24 -3.93 0.79 -0.08 -0.17 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.19 3 -0.62 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.45 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings 24 1 1 0 0 0 0 0 1 34