60189334 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 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 28 28 29 30 30 30 14 45 16 18 27 30 9 11 15 12 13 18 16 21 44 9 10 12 31 13 32 11 14 33 16 34 35 36 17 37 38 39 40 41 20 42 19 20 22 43 23 46 47 24 25 26 48 49 27 50 28 51 52 53 54 29 29 55 56 57 58 59 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 12 31 1 1 9 5 8 13 32 1 1 10 8 14 11 33 2 1 11 5 16 10 34 2 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 3.8355 3.1028 -2.3623 -5.858 2.4851 -0.513 5.2647 1.764 1.5069 2.568 3.4215 0.3912 0.0856 3.3929 3.1593 3.8886 -0.5822 -1.8202 -2.5728 -1.945 5.9655 -3.9588 6.3662 -4.2556 -4.9746 7.3045 -5.5681 -6.2871 -6.5839 -7.2208 2.3615 1.5821 1.895 4.2508 0.0758 0.3195 4.262 2.7827 3.845 2.4309 3.7302 -0.1335 -2.4354 5.8261 4.3607 5.324 6.8511 6.8587 5.4721 -3.4713 -4.7652 7.6088 8.2078 6.8212 -7.0777 -7.624 -7.2694 -7.866 -7.5724 1.6062 1.2389 -0.2954 2.7875 -1.4965 -1.1826 0.4504 -1.4687 -2.1036 -0.2094 -0.6941 -1.2137 -1.6959 0.2902 -2.4906 0.4409 -1.7544 -0.7226 -0.7869 -1.2829 1.432 -0.2988 2.6583 1.0295 -1.1652 2.3217 1.4914 -0.7033 0.625 3.1923 -2.1337 -3.1958 0.5977 -1.3117 -2.0441 -0.2839 -0.347 0.3315 -2.01 -3.0472 -3.2087 -2.1437 -1.3397 -0.2573 1.902 1.7359 0.9406 3.3788 3.1486 1.7162 -2.2056 3.2375 1.8221 1.6696 -1.3791 0.9169 4.251 2.6503 3.1146 2.1012 -1.3215 2.0649 0.1398 -0.7647 0.9948 -0.9693 1.5308 0.1505 1.2044 0.0353 2.1381 -0.1365 2.3832 -1.5922 -0.8174 -1.2936 1.0473 -0.2616 -1.3451 -1.7652 -0.3654 -0.9539 -0.0598 -0.7695 0.1964 -0.1582 -0.8676 -0.5623 0.0174 2.1679 0.2282 0.8792 0.4045 2.78 2.7107 2.5763 3.2912 -2.2982 -2.192 -0.9927 -2.1998 -2.3129 -0.5053 2.8642 -2.5996 -2.1818 -1.6169 -0.5509 0.2512 -1.0066 0.7132 -0.1678 0.9306 -1.181 -0.6598 0.2927 0.7172 -1.017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966A9600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.367 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14345793881402455390 10280341 67 18338785775885039488 10554248 39 17981586197383350599 10622 236 14475582312693521028 10670039 82 17775010050723508513 10673678 19 18272658956747373838 10674148 151 18261117387981383644 11135609 201 18040709316224246932 12633257 1 16878214329387749267 12895836 83 18272088335365027175 12895837 130 18193563487369075196 13627167 48 17917438592394974081 13690498 29 17416959720463092919 13782708 43 10231756669212305909 14211702 104 9727047890566626469 14341114 328 17967526866220136711 14931854 50 16988294131200258644 15183329 4 16845300444510181642 15238133 3 18336254678694719424 15475509 35 9295285015550079660 15510800 12 8142089758138950329 15840311 113 18115877296199041141 15961568 22 18333732416290719589 16994733 274 18408602569530355865 17857418 61 10447922876453735629 19438510 23 18114184163581091080 19784866 240 11527956663685161774 20567600 247 11815892341003901365 20775438 99 13325412984127266852 21033648 29 17531827803948602371 21298829 104 18408046216589023549 21307412 95 14045742638555614197 21637258 2 11240000031505652815 21774942 28 18411140221436044156 21792934 111 14273723024795843127 22122407 14 17968668240604535764 23559900 14 16988270993800809583 2748736 6 18041282166193655132 2838139 119 18336829813855701876 3380486 145 14563080498607570919 34797466 226 18409454670221232207 3633792 109 18201729445050323318 392239 28 16009030643898231246 4066623 53 17418376883582505432 4093350 32 18408040707074059342 445580 204 18335703862151009596 46194498 28 15913329117541571024 463206 1 12463564093134928757 465052 167 7853575699818908190 474113 269 7853280983848908417 5104073 3 14563353061304700117 5385378 56 17385435528156655906 543368 44 18260829307049214853 563151 74 16950278512037527920 5718773 13 9943804469650537013 59682541 52 16343991321082904548 960060 61 14548729634138861203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 18.38 2.93 1.92 7.57 1.73 -0.88 19.46 5.3 -0.04 0.53 -2.23 -0.32 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 42 25 38 45 5 39 44 31 23 41 47 24 43 16 19 26 8 17 20 4 40 33 28 7 30 15 35 10 36 21 34 12 29 13 11 37 22 3 32 18 46 14 2 6 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 19 -0.01 2 -0.57 20 -0.15 21 0.3 22 0.03 24 -0.15 25 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 4 -0.36 42 0.15 43 0.15 44 0.37 45 0.4 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 24 25 27 28 29 rings 6 6 13 17 18 19 20 rings 30 4 4 0 0 0 0 0 1 2