1566154 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 11 13 14 6 7 13 8 12 17 10 26 27 11 28 29 9 14 15 16 30 31 32 33 15 18 14 34 21 22 19 35 20 36 20 37 38 23 39 24 40 25 41 25 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 2.4258 1.8299 -0.7348 1.5757 -2.3958 2.9988 0.7107 -1.0902 -0.6644 3.2208 1.0312 -2.8174 1.1504 -0.3107 -1.7592 0.6598 -3.2253 -4.1634 -4.4928 -4.9665 0.9496 1.6566 2.2358 2.9429 3.2325 3.3243 3.573 -0.3494 0.928 2.974 4.2708 0.4733 0.7548 -1.778 -2.8348 -4.53 -5.1724 -5.994 0.1845 1.4448 2.4616 3.7185 4.234 3.4733 -0.3725 0.9219 1.6684 0.014 1.8781 2.7764 -0.2777 -1.2928 2.3201 3.1848 -0.8396 0.5389 0.4175 -1.6541 -1.8477 0.9731 -0.7111 1.0903 0.2137 -2.925 -1.3101 -3.4643 -1.8492 -2.9263 2.6643 0.9731 2.5357 3.6058 1.5242 2.589 4.0875 2.3961 -2.4237 1.615 -1.3584 1.8232 0.3284 -3.3557 -0.4758 -4.3025 -1.4301 -3.3458 1.3958 -1.7216 -2.5146 -0.5871 -0.1917 -0.3349 -0.1729 -0.4659 0.3435 1.1045 1.2596 0.823 -1.2679 -1.48 1.1657 0.3194 -0.7735 1.2733 -0.3456 0.713 -0.5182 1.1338 -0.5414 1.1105 0.2729 -1.0261 -0.5554 -0.2663 -0.8563 1.8157 1.2565 1.5269 1.9696 1.9261 -1.5511 2.0627 -0.7632 1.0409 -1.1599 1.7983 -1.194 1.7447 0.2545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017E5CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.8921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16609130514237471233 10165383 225 18191883420347782756 11578080 2 17895469216015747685 11582403 64 17201346610593641360 12156800 1 16269980852686305248 12422481 6 18043222765820177472 12633257 1 18115565141568938578 12788726 201 17905053543121923906 13134695 92 18268987579493996503 13140716 1 18335695083269407842 13583140 156 18341613776147311429 14178342 30 17826238672631358315 14223421 5 18189064234238006243 14955137 171 18340773650316614002 15420108 30 18268982253961558562 16945 1 17533794950768415911 17980427 26 18272085062526283221 1813 80 17701548290179761158 20510252 161 17684082479105232622 20600515 1 17391902661808428294 20691752 17 16153432731573814771 20905425 154 18115040665743111423 21041028 32 18196649584363327096 21524375 3 17840592818190149245 21731228 192 17980479280361517552 22182313 1 17603857893717515423 23175994 123 18195808462252860083 23419403 2 18042945611052720780 23559900 14 18187089446929770925 2748010 2 17749109968057894791 3411729 13 18187648024305901768 35225 105 17328608600444937344 495365 180 18410285913590283741 5104073 3 18188788184405962179 5265222 85 17828505879247199892 56638632 10 17984674926781936968 5895379 119 16913714107054185569 7364860 26 18410017632326169595 81228 2 17470739801277123090 84936 31 18343012294386755342 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 6.9 4.15 1.59 7.97 1.07 0.43 -0.21 -1.89 -5.43 -1.1 -0.13 0.47 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.925 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 9 7 12 11 14 10 2 5 3 16 4 6 15 17 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 0.28 11 0.28 12 -0.2 13 0.63 14 0.65 15 -0.15 16 0.05 17 -0.18 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 5 0.33 6 0.3 7 0.3 8 -0.24 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 8 9 12 15 rings 6 1 4 6 7 10 11 rings 6 16 21 22 23 24 25 rings 6 5 12 17 18 19 20 rings 25 0 0 0 0 0 0 0 1 1