24749598 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 8 8 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 12 12 13 14 14 16 16 17 17 18 18 19 19 20 11 15 7 15 23 11 14 26 8 15 7 8 9 10 11 12 21 13 22 13 24 25 16 17 18 27 19 28 20 29 20 30 31 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 -0.7367 2.9077 3.4499 -1.3586 1.2574 1.7998 3.0973 0.9014 1.4224 4.0316 -0.5126 2.3568 3.6565 -2.7576 2.5477 -3.4203 -3.4741 -4.7995 -4.8533 -5.516 0.4185 5.046 4.3983 2.0715 4.3772 -0.948 -2.9288 -2.97 -5.3166 -5.4113 -6.5899 0.3718 3.3278 1.1238 0.2746 1.8461 -0.5318 -0.2199 0.6105 -1.8603 -1.2309 0.4027 -2.8747 -2.5616 0.0666 2.159 -0.0295 -0.0435 -0.2355 -0.2496 -0.3457 -2.128 -0.9971 1.3468 -3.913 -3.3566 0.3333 0.0462 0.0293 -0.3106 -0.3355 -0.5062 -1.9558 0.3499 0.4172 0.3254 -0.1925 -0.1472 0.2497 -0.3491 -0.3391 0.4705 -0.7559 -0.1194 0.2856 0.2928 0.196 -0.9309 1.4845 -0.9629 1.4525 0.2288 -0.6537 0.7815 0.7047 -0.2641 0.4543 1.255 -1.8913 2.4448 -1.9151 2.3803 0.2039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179A61E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261121763423812400 10912923 1 17846219990579925739 11405975 8 18338801109545319329 114674 6 18187087204556728114 11796584 16 16588860153737462770 12107183 9 17839190614948367897 12236239 1 17632576067217878141 12390115 104 17763470917030447068 12553582 1 18341326678900707206 12596602 18 17346589781545898747 12616971 3 18060138739428484575 12633257 1 18412544301546762483 12644460 14 18411702105930997248 12670546 56 17917706890395507017 13140716 1 18266731579740067106 13167823 11 18201437004362742271 13533116 47 18410860966983201771 13544653 18 18262241010532042439 13583140 156 18198340848406726465 13675066 3 17968097547262221573 13955234 65 18411135874575095992 14251764 30 17771357374686887854 14252887 29 18113339721386498697 14289901 80 18342735226357447601 14341114 328 17703795829638699707 14386348 63 17675928677204519475 14739800 52 16844713365725943600 14790565 3 17830460840253297076 15142526 21 17626374985005001600 16752209 62 15285351791664061245 1813 80 17986965050736068582 18785283 64 18261672683717572260 19862831 5 13479143362712036855 200 152 18343013372839836359 20028762 73 18201430372501643439 20645477 70 18334568053659253743 21065198 48 18202288000618938033 21065201 7 16732698342466355641 21197605 99 18120945159618514227 2255824 54 18342460365545840308 23557571 272 17168134616346493621 23559900 14 17530967973118264815 23845131 108 18050278473273572706 31174 14 18408037395041922292 3286 77 18261674774881036982 33824 294 18408601478866891610 341906 21 15769780117903378259 3421961 26 18409728426682399050 458136 41 18263650726521003292 474 4 18198338648787826904 5104073 3 18337106761641581433 573450 72 17275102813190013171 633830 44 17986967429583831237 8272917 22 18341617026857494245 8988823 20 18410570691470717503 9709674 26 18186523237228189923 9999458 23 18338521945171239500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 10.43 2.57 1.16 11.81 0.58 0.08 -2.55 -2.24 -5.04 -0.2 1.33 0 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 11 0.63 12 -0.15 13 -0.15 14 0.12 15 0.84 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 4 -0.55 5 -0.66 6 0.09 7 0.12 8 0.36 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 6 14 16 17 18 19 20 rings 6 3 5 6 7 8 15 rings 6 6 7 9 10 12 13 rings 20 0 0 0 0 0 0 0 1 6