60193748 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 71 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 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 25 25 26 26 26 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 23 61 24 29 32 14 15 16 13 20 24 19 22 26 24 30 60 9 10 12 13 14 34 35 15 36 37 16 17 18 38 19 21 39 40 41 42 43 44 45 46 18 47 48 49 50 20 23 51 22 25 27 52 53 28 54 55 56 57 29 58 29 59 31 62 63 33 64 65 66 67 68 69 70 71 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 5 23 19 51 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 60 61 62 63 64 65 66 67 68 69 70 71 -1.9898 1.9634 -4.4949 3.4966 0.1278 -2.8862 -0.1345 0.7804 1.4687 1.4318 5.5191 -0.7168 0.9894 2.9984 2.9634 4.9592 6.8266 5.5492 -1.6265 -1.3409 -1.473 -2.8241 -1.8596 0.7394 -1.1554 -4.1144 -3.8604 -2.181 -3.5141 0.3075 0.5632 -5.8412 -0.6714 1.1901 1.1237 1.0721 1.12 5.351 2.0375 0.7386 3.3781 3.339 3.3227 3.3182 5.3654 5.3126 7.3246 7.4988 5.3614 5.1895 -1.8304 -2.8412 -1.1774 -0.1249 -4.7672 -3.918 -4.5939 -4.8803 -1.9234 -1.1351 -2.3115 1.22 -0.4731 1.3704 0.9012 -6.0354 -6.1108 -6.4878 -1.5055 -0.9901 -0.4562 -3.7984 -3.5144 4.418 1.3455 -2.1706 -0.016 -4.3217 0.2833 1.381 0.2632 2.6731 0.5172 -1.091 1.2941 0.2395 1.3319 3.0996 3.7487 -0.5129 -1.9546 1.681 1.3168 -2.3901 -3.3488 3.0072 -0.7833 2.2109 3.9124 3.5191 -5.5962 -5.5494 3.9534 -5.1486 2.3786 1.3307 -0.5966 1.1536 2.9606 -1.3992 -0.994 2.1436 0.3865 -0.7278 0.3312 0.5686 1.0619 2.4362 3.6831 4.7664 3.52 -2.5288 -1.9729 -2.1033 3.3416 -0.4674 -1.8486 -0.5922 1.8519 4.9313 -4.2097 -4.0583 -5.9027 -6.329 -4.8402 -6.5365 3.1661 3.6487 4.798 -5.828 -4.1293 -5.1866 2.1893 0.2393 -0.8994 -0.0506 0.7152 0.3646 -0.2369 0.5134 1.3636 -0.8921 0.2798 0.3807 1.2414 1.3291 -0.8544 -0.068 -0.3204 -0.766 0.5437 0.82 0.0141 0.0345 2.1893 0.2365 -0.3541 0.4145 -0.2615 -0.6539 -0.6029 -0.7606 -2.2623 -0.829 -3.0571 1.0105 2.4046 -1.4717 -1.4556 1.3101 1.2122 2.306 1.9078 1.8425 -0.483 -1.8888 0.6083 -1.0725 -1.0167 0.2971 -0.4462 -1.7617 0.0299 2.4273 2.9967 -0.4215 -0.4037 0.2895 1.3778 -0.2139 -0.9327 -0.152 3.0693 -0.2381 -0.5294 -2.481 -2.5979 -1.5654 0.188 -1.0893 -2.8548 -2.8174 -4.1298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BD400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.6438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18411428297370955960 10411042 1 17540824218598583139 10675989 125 18049158869620961680 11297010 23 18121767340595989972 11386260 185 17184729317986654741 11477941 20 17546735215191433644 11513181 2 18412265043099744174 11763715 3 17472143251119718300 12107183 9 17970051280978915656 12788726 201 17971745834112071792 13140716 1 17827368988064982593 13540713 4 17971769778945240753 13757389 114 18123195855092029236 13911987 19 18190722314978734573 14114206 34 17320119228407369514 14508225 48 17404012021388511942 14674994 50 17484812862965757895 14790565 3 18334859419777926832 15198563 99 17764023962772642020 15230672 131 18334860507806749362 16087824 20 18192149511775304955 16988056 13 17325755990610409212 18470217 77 17622699322434573152 18681886 176 17978223091714105715 20101258 96 17685784918437038096 21133410 127 17823698551875097100 21365058 113 17261595076239867061 21796203 349 16889240450913425314 22149856 69 17827379687584034281 23559900 14 18121777227742150992 24771750 20 18338241436329925388 25019877 29 18340215175597276925 255183 313 18054248775133221634 3380486 145 17543356411178649913 376196 1 18262232209996132656 3882209 13 17115482595285692500 4409770 3 18264767847213837000 5080951 261 17273130435575085662 5265222 85 18336558204967132476 6700243 42 17477248210661727444 7808743 9 18261108599645495360 9981440 41 18335139795432180344 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 10.11 8.99 1.72 17.75 9.52 0.38 -17.5 1.6 -8.41 6.07 -0.84 2.73 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1362.876 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 13 5 21 7 8 16 19 3 20 4 18 6 17 9 10 14 12 15 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 11 -0.19 12 -0.18 13 0.3 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.3 32 0.28 38 0.1 4 -0.81 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 54 0.15 58 0.15 59 0.15 6 0.05 60 0.37 61 0.4 7 -0.73 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 4 cation 1 6 cation 1 7 donor 5 6 12 19 21 22 rings 6 21 22 25 27 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings 33 1 1 0 0 0 0 0 1 2