25237315 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 8 8 8 7 7 7 7 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 2 -1 5 1 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 21 22 12 5 5 6 12 29 10 16 20 22 9 10 11 12 23 24 13 14 25 15 26 15 27 28 17 18 19 20 30 31 32 21 33 34 22 35 36 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 6 -1 4 16 18 17 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 -0.7954 -2.898 -1.8557 0.3706 -2.7431 1.5498 6.0769 -3.2713 -1.9945 -3.6026 -4.1301 -0.7669 -4.7927 -5.3204 -5.6517 2.6085 3.8997 2.6196 4.1544 4.8848 5.3693 6.2887 -1.8794 -2.044 -3.8859 -5.0647 -5.989 -6.5785 0.3411 2.1195 2.0987 3.6299 3.4243 4.7524 5.5905 7.2513 -1.5051 2.7078 1.6336 -0.1507 1.6949 -0.3775 0.8276 -0.439 -0.395 0.5777 -1.5247 -0.7609 0.5089 -1.5935 -0.5768 0.2172 -0.0076 1.126 -1.2014 0.9666 -1.3819 -0.3462 0.5955 -1.1005 -2.3264 1.2939 -2.4391 -0.6305 0.4747 2.0669 0.6419 1.3394 -2.0058 1.9348 -2.3047 -0.4373 -0.4514 0.1768 -1.4291 1.0268 -0.5456 0.4094 -0.4701 0.5394 1.3366 -0.356 0.7108 0.5256 -1.0802 -0.0133 -0.9087 0.8749 0.1678 2.0884 -0.498 0.1522 -1.1498 -1.1066 1.7932 2.1761 1.4026 -1.7817 0.1196 -1.4725 1.8232 1.8421 2.9202 2.444 -0.5159 0.6238 -1.6738 -1.5988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181174300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18259700120801366235 10498660 4 17822563919802790108 10591671 39 17749394792898190459 10670039 82 17968095279398488596 11089746 13 16515683372936838398 12166972 35 17704075126750584608 12236239 1 16298380271104902546 12403259 415 18201995538519973937 12596602 18 16805324435328604562 12616971 3 14189569745767892448 13533116 47 16486971838865071650 13631057 29 14924804452778735073 13668630 136 17060625494938281286 14350574 20 17775004608772896043 14528608 73 17531246179725265058 14573314 32 18408888417084187814 15183329 4 17967817098988793346 15348495 7 8790592698616739902 15575132 122 17095516250161954821 15788980 27 14908181936804972042 17844677 252 18342182159029036600 19489759 90 17894915130689824855 200 152 16917350333350465619 20645477 70 17846227631416916454 21033648 29 18272640255863596424 21150785 3 18334859458574174006 21267235 1 18260833752514738203 22061861 79 18059858355004416526 22122407 14 14562818728802892135 221357 26 18272929423174265128 2297311 6 18408606980957335619 23198884 109 17749112179707517602 23522609 53 16126714701834167952 23557571 272 18408044013892701227 23559900 14 18261951950785641681 26918003 58 8574714589734883858 2767999 5 15574711417517687566 300161 21 15647046079727095003 3004659 81 14045744867622339984 34797466 226 18334863860804590222 351380 3 15626226810260259446 46194498 28 18340769338406715388 465052 167 16630251376655322118 497634 4 18131639975939780617 5281201 14 18343022194602818928 559249 180 13973973082061655155 59755656 215 18411980252145120839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.22 16.02 1.78 1.37 10.17 0.59 0.22 -3.04 -5.55 -0.96 -0.19 0.17 0.26 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 881.098 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 83 17 82 66 78 44 89 25 62 39 93 81 76 90 70 77 9 23 16 88 87 60 3 48 31 35 45 38 32 55 40 53 30 65 49 22 73 75 67 12 43 37 21 50 61 58 33 42 8 74 68 46 5 41 92 72 69 51 7 57 84 86 11 24 19 64 4 47 26 29 52 13 14 34 85 63 2 91 80 6 56 27 18 20 59 71 79 36 28 15 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.13 11 -0.15 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 0.3 17 0.09 18 0.06 19 -0.15 2 -0.52 20 0.16 21 -0.15 22 0.16 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.52 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.37 5 0.91 6 -0.51 7 -0.62 8 -0.14 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 6 7 17 19 20 21 22 rings 6 8 10 11 13 14 15 rings 22 0 0 0 1 1 0 0 1 2