32184 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 16 15 8 8 8 7 7 7 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 2 2 2 3 4 5 6 6 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 3.2543 2.8654 1.3977 2.9225 3.8455 -1.8215 -0.884 0.0404 -3.173 0.2014 4.0731 3.8231 -1.264 -4.1086 -3.5796 -5.4648 -4.9358 3.8646 4.8218 -5.8785 4.2352 4.9464 4.0824 2.8179 -1.7977 -3.8441 -2.8766 4.7359 3.6871 2.9825 4.8303 4.5793 5.8298 -6.1995 -5.2584 -6.9344 0.3815 -0.0406 -0.6476 1.2117 -1.1047 0.2536 -0.6772 1.2813 -0.0011 0.0066 2.0389 -2.4695 1.4146 0.9967 -1.2515 0.7416 -1.5066 3.1163 -3.2339 -0.5102 2.5053 1.4296 -2.5567 -2.8741 2.3181 1.9869 -2.0536 3.7742 2.6706 3.7193 -4.2937 -3.1412 -2.8271 1.5169 -2.4812 -0.7089 2.3576 0.4937 0.1684 -0.5459 -0.2508 0.2011 -0.0327 0.7036 -0.0008 0.289 -0.5917 0.1313 0.6385 0.2532 -0.4554 0.0504 -0.6583 -1.6345 -0.7113 -0.4054 0.384 -0.844 1.1906 -0.0205 0.8971 0.6082 -0.6638 -1.6968 -2.6188 -1.3948 -0.4421 -1.7751 -0.5781 0.2471 -1.0131 -0.5634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007DB800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.3808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 23.097 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18339927112172460085 12107183 9 17981051816814027073 12616999 72 18339361971843720424 13167823 11 18411697669251256151 13533116 47 18273211993320079043 13760787 5 18410017632827069793 13955234 65 18412265064785531456 14528608 73 18264773327428979373 15196674 1 18343299267248548571 17844677 252 18334862680052769077 18186145 218 17240202131632072771 20281475 54 18343864411756009657 20369508 70 17346594167160668850 20388580 30 18340211783000464662 20554085 129 18129376181079549032 20612939 158 18334861614605435117 20645477 70 18333448742348320218 21033648 29 13830136049132229763 21267235 1 18342181025379352939 220451 1 18059861705395392295 23081809 10 18131632288438761917 23559900 14 18412822465224792946 239999 70 18187363242531589986 25147074 1 18129117653152706112 268830 7 17821721741589096021 29717793 49 18410004421486522959 3004659 81 18411980230659422914 312423 11 18272380736817426112 3286 77 17703785873735462506 34797466 226 17894911867099969709 474 4 17314232352757801756 495365 180 16081081606565059784 5104073 3 17846779598843543907 5281201 14 18187080620402862028 6025842 7 18336267929154111038 633830 44 18113052731814178987 67856867 119 18411133662893888792 7164475 11 18410855413169118196 90127 26 17749393641952443585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.74 13.53 2.84 1.26 10.62 0.59 0.5 3.19 -2.77 -5.77 -1.44 -1.83 -0.57 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 32 18 50 34 52 53 10 6 9 4 25 22 28 43 13 62 30 29 40 54 26 45 12 59 56 37 3 47 17 49 46 57 8 24 2 16 51 58 61 31 27 41 39 7 19 23 11 42 5 38 35 21 15 63 60 64 48 20 44 36 55 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 10 0.58 11 0.28 12 0.28 13 0.04 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 1.49 20 -0.15 25 0.15 26 0.15 27 0.15 3 -0.33 34 0.15 35 0.15 36 0.15 4 -0.55 5 -0.55 6 0.59 7 -0.71 8 -0.57 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 6 8 13 cation 3 7 8 10 cation 5 6 7 8 10 13 rings 6 9 14 15 16 17 20 rings 20 0 0 0 0 0 0 0 1 1