3086242 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 17 8 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 15 8 11 6 10 13 7 10 8 14 7 9 8 14 20 21 12 22 23 15 16 24 25 26 27 17 18 28 19 29 19 30 31 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -2.7461 -0.3739 4.1149 2.0471 1.1281 3.2913 2.0074 0.9205 3.5454 3.3251 -1.3945 -2.7329 5.5576 2.4006 -3.4091 -3.2881 -4.6512 -4.5303 -5.2119 4.5415 3.7315 -1.2829 -1.3124 5.9356 5.8643 5.9285 2.4825 -2.7674 -5.1951 -4.9665 -6.179 -0.6789 -0.0203 0.9387 1.755 -1.8091 -0.1474 0.3884 -0.4756 -1.5053 2.0515 -0.9994 -0.3229 0.9252 -2.2785 -0.1392 0.1224 0.4953 0.7568 0.9433 -1.9265 3.0463 -1.5044 -1.7784 0.5033 0.313 1.9457 -3.356 -0.0129 0.6486 1.1065 1.4376 -2.4363 0.1696 -0.1132 -0.1181 0.2995 0.0354 0.0294 0.1654 0.1701 -0.2004 0.3151 0.2655 -0.1693 0.2984 -0.937 1.4617 -0.9435 1.4552 0.2525 0.1753 -0.3227 1.2847 -0.452 0.7653 -1.0211 -0.2929 0.4101 2.4059 -1.8722 2.3862 0.2477 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F17A200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.3659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17846778529386020312 11370993 144 17968944080936945353 11471102 20 18409166597815668634 11796584 16 15482401880585428852 12107183 9 17693664710356611963 12236239 1 17989486311901381391 12403259 415 17385721348685656655 13675066 3 17603592923935989619 14386348 63 17385725772823412903 14848178 96 18198057182644079464 15081414 286 18335147479466308684 15342168 16 18261681470972538997 1601671 61 18187087286788262636 16752209 62 16701722947980719647 17818456 19 16769867165128344099 17870717 6 14836406943473676509 1813 80 17841157645414388918 18186145 218 18335141990054823578 19433438 15 17988920055234598903 20511986 3 17988065725798899585 20612939 158 18410857629450844598 20645477 56 17676486163932958567 20645477 70 18336262349475174158 21033648 29 17604133887704279957 21065201 7 15647054811627768371 21486144 27 18114181938882931407 21709351 56 18336828705500613726 23402539 116 17989207079430583076 23402655 69 18273214209686422118 23557571 272 16298667175052300271 23559900 14 18410012109473247330 300161 21 17989483017682557952 34797466 226 15410889716659577264 3545911 37 18335707160664235355 4072396 5 18335126597772613418 474 4 18409449219179343344 4921388 177 15913050966980037951 5104073 3 18333732437527867651 542803 24 17989489610721029971 602551 16 15647348466888825969 633830 44 18341900748539898940 8272917 22 18341335491820105606 9971528 1 18129940075308219794 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 372.07 11.79 1.8 1.32 1.32 0.22 -0.56 -4.33 -0.04 -2.2 0.06 2.18 0.17 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 806.786 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 89 49 96 21 83 23 19 85 13 39 52 103 91 22 46 101 74 63 94 2 87 64 31 92 53 54 35 81 10 78 106 60 62 50 105 93 45 18 86 5 42 17 47 16 37 108 36 6 73 15 70 14 76 95 67 25 69 90 32 66 27 71 26 55 24 98 97 68 30 84 29 44 75 33 58 59 34 79 65 28 57 20 80 4 12 88 102 7 40 77 41 104 43 99 61 56 72 3 48 11 9 107 100 8 51 38 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.04 11 0.42 12 -0.14 13 0.26 14 0.16 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.15 21 0.15 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 4 -0.57 5 -0.62 6 -0.15 7 0.23 8 0.39 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 3 4 10 cation 5 3 4 6 7 10 rings 6 12 15 16 17 18 19 rings 6 5 6 7 8 9 14 rings 19 0 0 0 0 0 0 0 1 1