60190417 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 8 8 8 7 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 27 27 28 29 29 30 31 31 31 18 52 19 26 31 9 10 16 12 14 19 13 17 21 28 30 9 10 11 12 32 33 34 35 13 15 36 37 14 18 38 17 20 22 39 40 23 41 42 25 24 43 44 45 46 27 28 26 47 26 48 49 50 51 29 53 54 30 55 56 57 58 59 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 5 13 18 38 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 3.7451 1.1819 2.9518 -2.0243 0.932 2.963 -5.8533 -0.2306 -1.0861 -1.5071 0.9825 0.1906 2.0495 2.2141 1.2376 -3.4033 2.4978 3.3589 0.5604 0.5557 4.2059 -4.3702 3.1002 1.1477 -0.6747 2.4015 -4.6804 -4.9781 -5.5764 -6.1303 4.2388 -1.5054 -0.6051 -1.3556 -2.0859 0.8595 -0.6795 2.4121 -3.6417 -3.5832 3.0671 4.2425 -0.4236 5.022 4.1915 4.3316 4.0778 0.6132 -0.8432 -0.5427 -1.5505 4.4682 -4.2302 -4.7765 -5.8329 -6.8346 4.5245 4.2137 4.9974 -4.0548 -4.4845 5.0377 0.1794 -2.9186 0.1578 -0.0563 -0.9477 -0.3273 -0.7905 -0.1089 -2.3986 -0.7785 -2.2497 1.2846 -0.1069 1.4221 -2.8028 -4.0567 2.4587 -0.115 0.4072 2.6661 3.7086 -4.7881 3.8088 1.7602 -0.4523 2.206 1.2661 5.0739 -1.0635 0.4481 -0.3742 -1.7162 -2.4428 -3.0133 -2.4609 0.3912 -1.1757 -2.9433 -2.1594 2.4188 -0.0303 -1.1105 0.614 2.6879 4.6072 -5.6571 -5.1463 -4.1387 -4.3937 2.4753 -1.519 3.256 1.5626 6.1274 4.6658 4.5902 0.0408 -1.6275 -0.2436 1.0654 0.0746 -0.4964 -1.4634 0.9532 2.0822 0.0854 0.4482 1.2489 -0.102 -0.2739 0.3987 1.4219 -0.2005 0.5741 -0.6508 0.7816 -1.1894 0.3887 -0.4258 0.5614 -0.1899 -0.033 0.3081 -0.5121 -0.6572 -1.5113 -0.8565 2.7822 2.687 -0.9168 -0.0281 2.1162 1.4874 -1.332 2.3719 1.6059 1.6202 0.5621 1.247 -0.4676 -1.6351 -1.9943 -0.8899 0.8601 -0.8337 0.8344 -0.2618 0.5955 0.9912 -0.5007 -0.7386 -2.2816 -0.9445 -1.8727 -0.2317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966ED100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.0539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18121225268647411890 10556698 54 17248611017038679917 10930396 42 18048846673729660034 1100329 8 18267314295402042274 12769317 202 18410007762750111257 12788726 201 17469043259077620235 13140716 1 18050310321009908602 13590594 115 18049163263525057753 13911987 19 18191607262773109270 13944108 23 18117558427481568621 15081414 286 18266754475641289377 15439362 3 18410008883530931388 15484559 13 18341051804951432527 15950262 2 15432039940112603262 16087824 20 17401208872508309929 17899979 129 18409732859374258205 18681886 176 18340476764654588283 20642791 105 17837760489480512426 20642791 13 17689155613234918930 21033648 144 18189908685022325193 21304303 282 17479984907323017736 21857420 4 17759515577992891829 21860390 5 18267587914271990167 22121540 332 17531789299883552516 23559900 14 18270101432740137131 238 59 18410860979514766811 23929065 36 17190926676552797192 24771293 8 18200308806843588482 3380486 145 17547028328943349848 376196 1 18187079589969322689 44317340 157 18408884036877195189 46194498 28 18335974269634691565 5969126 39 17763462812337482358 6004065 56 18411131403292925754 6443956 14 18193561073075130311 7399639 24 17973745841526181235 7471813 234 18199180690147973969 9981440 41 18048876591442643136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 10.39 7.17 1.32 17.57 0.73 0.12 -8.51 -4.73 -9.89 -1.78 0.91 0.26 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.212 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 24 25 19 34 3 31 12 21 32 29 16 28 23 11 26 15 22 17 30 27 33 5 18 6 8 10 9 13 4 2 14 7 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 -0.15 25 0.06 26 0.08 27 -0.15 28 0.16 29 -0.15 3 -0.36 30 0.16 31 0.28 4 -0.69 43 0.15 47 0.15 48 0.15 5 -0.66 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 24 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 29 30 rings 31 1 1 0 0 0 0 0 1 1