60194069 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 18 20 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 31 32 32 33 33 34 34 35 36 36 36 31 22 63 19 30 36 9 13 20 15 16 19 14 21 49 9 10 11 12 37 38 15 39 42 16 40 41 14 17 14 22 43 46 47 44 45 21 26 19 23 24 48 28 50 51 27 52 53 25 56 57 25 54 55 58 59 29 60 30 61 31 32 30 62 33 34 64 35 65 35 66 67 68 69 70 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 5 14 22 43 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.9996 -2.4212 2.4434 -7.0826 0.2694 1.4287 -3.4637 -0.4102 0.4064 -0.3096 0.1739 -1.8353 -1.1279 -2.113 0.17 1.4948 -3.075 3.7721 2.4994 1.2228 -4.0728 -1.3332 5.0319 4.5888 5.8527 -3.4626 -5.425 2.6113 -4.8104 -5.7766 2.9268 3.5829 4.2138 4.87 5.1855 -8.0248 1.4552 0.0774 0.4066 -0.5454 0.3112 -1.2612 -1.3185 1.7971 2.2711 0.2853 -0.5562 3.5626 -3.944 0.9496 1.2266 -0.4737 -1.5457 4.5255 4.4443 5.2264 5.1108 6.1538 6.7231 -2.7329 -6.1277 -5.097 -2.5518 3.3522 4.4589 5.6262 6.1874 -9.0113 -8.0729 -7.8335 -3.8347 -4.4143 4.6317 1.6133 -2.0067 2.718 -1.5697 0.4542 -0.7002 1.7102 0.7562 -0.0479 -2.5236 -1.4029 2.9648 1.5206 0.6276 3.2815 3.6179 -2.9596 -0.3522 -3.6041 4.126 2.0519 2.8409 1.9717 -0.0549 -2.7673 2.2845 1.2841 -3.2233 -2.1319 -3.0437 -1.9525 -2.4083 0.5429 -0.3894 -0.8035 1.5214 1.3573 -0.165 1.9236 -2.9397 1.8142 0.8673 3.7835 3.2979 3.2692 -2.459 -4.001 -2.8992 -4.2691 -3.1693 1.8281 1.1304 4.9415 4.511 2.6937 2.7058 2.7734 -0.8789 3.3237 -5.0812 -1.7722 -3.3983 -1.4565 -2.2676 0.9845 0.0295 -0.1473 -1.5003 -0.1138 0.8057 -0.548 0.5006 -0.0283 0.2435 0.4848 1.1854 1.4034 -0.9244 0.329 0.5641 0.3661 0.6729 -0.8677 0.0895 -0.7047 0.0949 1.0795 0.0477 -0.508 -0.4213 -0.256 -0.6569 -0.097 -0.1616 0.53 -0.3101 -0.3404 -0.7499 1.3032 -1.2566 0.7964 -0.4835 -0.5682 1.223 2.2308 2.215 -1.4983 -1.5042 1.9035 1.5641 -1.8782 -0.4637 1.3907 -0.0749 -1.7853 0.2593 0.872 2.1771 -0.6199 -1.492 0.8151 -0.8252 -1.123 0.6021 -1.7004 -0.0104 -0.0796 -0.1763 -0.4521 -0.8092 2.3024 -2.2534 1.3978 -0.8784 -0.7432 0.3983 -1.397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.3552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18336264643673473651 10190108 129 17617952760865778795 10290309 65 18050855716820886321 10675989 125 18337114462253789008 10816530 90 18333725797661362552 1100329 8 18409165489456000874 11227688 84 17477473679038719943 11297010 23 18340198678475386597 11578080 2 17315324107490122750 11763715 3 17473568861927988486 12058002 1 17415867724395074555 12156800 1 16055457565610529078 12788726 201 17902799552816668330 13540713 4 18114474443868447779 1361 2 18339922610994161610 140371 6 18198633141725976715 14068700 675 18195248811308764052 14117953 113 18412544289494888342 14725015 67 18189326893558721976 14790565 3 18337675200652558881 14955137 171 18267590100695290483 15001296 14 18334293154129669953 15082195 135 18342747273973250238 15351339 4 18410012092082524672 15400415 2 18050009093200197564 15439362 3 18409165519589499421 15444296 7 18059844061211039031 15664445 248 18266743476541631098 15927050 60 18267583688098146831 16067689 134 17835535820707359788 16067689 302 18410859902364458423 18681886 176 18340476760912982643 20642791 35 18335423448331647970 21133665 82 18119817052973817268 21781055 127 16845304783524305961 22311459 1 18265049125350435539 23559900 14 18341886372915022672 244849 19 17677072203604320345 24771293 8 18199738155470207216 24771750 20 18335711571369068301 3178227 256 18337680698965403499 3298306 158 18267029538732928260 3411729 13 18261108599591916216 350125 39 18191302685831379509 4017518 198 18270410516141316140 469060 322 17835523717367070914 5085150 59 18269270348179256760 532947 4 18409455803817960056 53794403 172 18408605859675400820 6004065 56 18341045216808722959 6669772 16 18411422846856880741 6700243 42 17051630158399510870 9982175 49 17983315741442059505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.04 14.06 6.55 1.09 16.82 0.31 -0.05 6.66 3.73 -9.42 0.59 -0.72 -0.36 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 73 25 14 72 33 77 46 66 22 49 39 71 53 5 34 76 26 36 65 60 78 38 17 47 67 68 32 21 31 41 19 3 52 61 64 6 11 63 4 74 45 55 8 15 56 20 48 42 43 54 69 37 70 51 30 18 57 16 58 62 2 59 44 75 35 13 27 7 29 23 10 50 40 24 28 9 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.05 19 0.58 2 -0.68 20 0.41 21 -0.15 22 0.28 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 49 0.27 5 -0.81 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 18 23 24 25 rings 5 7 12 14 17 21 rings 6 17 21 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 36 1 1 0 0 0 0 0 1 1