161387 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 45 46 47 48 49 50 8 8 6 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 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 20 20 20 22 22 21 50 21 6 7 10 12 5 6 13 19 8 9 23 17 8 24 25 26 27 14 20 21 11 28 29 15 18 30 15 31 32 16 33 34 16 35 36 22 37 38 18 39 40 41 42 43 44 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 7 10 12 3 1 4 5 13 6 19 2 1 5 4 9 8 23 2 1 9 5 20 14 21 2 1 11 10 15 18 30 3 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 45 46 47 48 49 50 -2.8601 -3.9319 1.6879 -0.4437 -1.2662 1.0628 0.7248 -0.6838 -2.8176 2.9169 3.879 2.3866 -1.0333 -3.3038 3.7129 -2.5439 1.8821 3.3736 -0.5282 -3.5507 -3.2752 4.612 -1.0982 0.6522 1.1237 -0.6311 -1.2763 3.3379 2.6807 4.9071 1.829 2.5683 -0.5689 -0.8013 -3.1881 -4.3758 -2.8702 -2.7992 1.5111 3.8883 3.6104 0.1856 -0.3025 -1.5069 -3.3792 -3.2449 -4.6365 5.5501 4.4247 -3.1463 -1.9903 -0.0838 -0.7002 0.7543 -0.2507 0.6792 -1.6886 -1.6741 -0.1814 -0.5191 0.2325 -1.2758 2.1793 1.2719 -0.5471 2.2769 1.7572 1.6767 0.449 -1.0448 -0.712 -0.6092 0.0723 -1.4558 -2.7096 -2.0528 -2.387 -1.4889 0.0368 0.2058 -1.1051 -2.352 2.9063 2.5087 1.5639 1.3582 3.2884 2.1624 2.747 2.1778 2.2362 1.066 -0.593 0.6657 -2.119 -0.7703 -0.9002 -0.0688 -1.2008 -2.3532 -0.9863 -1.6283 0.525 -0.1816 0.703 0.198 1.1928 0.6183 0.5246 1.4564 0.5437 -0.7354 0.0498 0.7022 -0.7445 -0.1508 0.1792 0.4028 -1.6987 1.5732 -0.8113 -1.7322 1.7449 2.2646 1.1405 -0.405 1.1985 1.756 2.3721 0.9183 -1.659 -0.6292 -0.6282 1.0721 1.7551 0.4815 0.1215 -1.2084 -0.0616 -0.4257 1.316 -2.2596 -1.936 -2.1283 1.455 2.5892 1.5069 -1.6688 -2.6216 -1.8513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002766B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17603870004981932092 10646746 165 18335702711215526560 10863032 1 17131835378021451418 11132069 177 18272081716772697704 11552529 35 16486685995532321247 11578080 2 17241586459858929068 12553582 1 18408887330045875417 12596599 1 18273213135718186527 13140716 1 18117563052901967754 13221675 6 18408043996100805162 13224815 77 17894631452484373840 13296908 3 18060697260832975080 13583140 156 16009025146092594576 14223421 5 18335419032519556040 14289901 80 18059853969505015320 14787075 74 17754462579107414043 15209289 33 18335991895510743050 15309172 13 18335135392948107931 15536298 74 18343584066308335464 15788980 27 12751242476132140808 15848702 151 17989212538122896502 16752209 62 18336538331119641313 16945 1 18407759235405658282 17349148 13 17822557378577933594 18186145 218 18334013904004086240 19422 9 17418379111941829134 19862831 5 18259981582682158495 200 152 18341597244517651749 21501502 16 18043522815949830250 21634736 98 18339075003276634860 2334 1 17829894582963307530 23402539 116 18336829698091817486 23419403 2 16532254370161083342 23557571 272 17774704416291656657 23559900 14 18200312113873167954 238 59 15803796550682367469 2748010 2 18046070629304938426 2871803 45 18409720777287518565 296302 2 14634870855352596134 3286 77 18261661611222895794 3323516 105 18270691878704967446 465052 167 13685723009406202439 5104073 3 18409729547711322024 633830 44 18411142428431548964 9709674 26 18341334495629902626 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 7.74 2.1 1.48 1.94 0.57 -0.36 -0.55 -1.33 -0.77 0.22 0.01 -0.41 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 958.956 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 11 0.14 12 0.14 15 -0.28 17 -0.29 18 0.14 2 -0.57 21 0.66 22 -0.3 3 0.14 39 0.15 4 0.14 48 0.15 49 0.15 50 0.5 6 -0.28 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 3 1 2 21 anion 6 3 4 5 6 7 8 rings 6 4 5 9 13 14 16 rings 8 3 6 10 11 12 15 17 18 rings 22 5 3 2 0 0 0 0 1 1