70273587 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 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 16 16 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 3 8 9 11 17 34 4 10 17 28 18 28 22 44 45 10 13 14 29 30 12 12 15 31 15 32 19 20 33 17 18 21 23 25 36 26 37 22 35 24 24 38 39 27 40 27 41 42 43 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 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 44 45 -3.2769 1.9477 -3.2272 -1.9762 2.4157 4.676 6.5619 -2.0592 -4.5191 -1.2396 0.5938 0.1173 -1.6117 -5.4603 -0.2564 4.2419 2.8948 5.1208 -6.2034 -5.5874 4.7183 6.0785 6.4769 6.9585 -7.0739 -6.4577 -7.2009 3.3477 -4.994 -4.2957 0.7656 -2.2694 0.1289 2.2488 4.0457 -6.1191 -5.0129 7.1866 8.025 -7.6535 -6.5564 -7.8787 2.9957 7.5513 5.9205 -0.8228 -0.5095 -0.0696 0.3557 1.7812 2.5439 -2.7 -0.9062 -1.4284 -0.1425 -0.6371 0.0028 -1.5527 -0.4623 -1.3999 0.1999 0.5242 1.2765 0.4374 -0.469 -1.1213 -1.3776 0.9913 -0.3198 1.3305 0.4241 1.3238 2.7275 -1.852 -2.2792 0.5872 -2.1425 -1.8897 -1.1852 -1.9627 0.4504 -1.1635 1.8014 -0.4981 2.0303 0.4193 2.019 3.7507 -2.8824 -3.4682 1.0194 -0.5962 2.1305 2.27 -0.335 0.0058 -0.232 0.408 0.6083 1.2278 -0.248 0.9039 -0.7424 -0.0673 -1.0544 -0.2552 -0.389 -0.0534 0.6968 -1.4563 -0.3149 -0.1733 0.085 0.0268 0.0718 -2.0812 -1.3172 -0.1381 1.5024 -0.0451 1.5485 -1.37 -1.9467 -1.2932 -0.4623 1.78 -2.0634 0.2426 0.1398 0.6667 -3.1628 -1.8039 -0.0892 -0.1287 -0.3777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04304A3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13190336843300716615 10319926 262 16732990864093638089 10554248 39 18272376377663173324 10674148 151 15430037648182254896 10763959 59 18187085095811934644 11135926 11 16917072132019815895 11186622 174 18412545384358153134 11297750 10 17697031810684325035 11719270 70 17703792500770455686 12166972 35 18059855073644381256 12236239 1 18202004352025168322 12788726 201 13407060509992495246 13540713 5 16700069128248456099 13878862 14 18341600564802386348 13914758 101 18409730625547373089 14068700 675 16845289449842648585 14294032 229 16844746213541079273 14444916 359 13479126857274370064 14674994 50 11959151091347996029 14767858 380 17203608199054083823 14849402 71 11819575722031903719 15131766 46 17976259355299233476 15142383 8 18186518809322590620 15183329 4 18408317770549326545 15328829 1 17704064084379402878 15419008 47 17821725026801449453 15461852 350 16200435771419196476 15475509 8 15647338489975702702 15537594 2 11819273394782573016 15716309 27 8502655909486708151 1577012 14 17775298157171629888 16992727 255 17702950224057311681 18335252 114 18411128130738797509 20105231 36 11819271118877700680 20511986 3 17988353892756312454 21033648 29 17676763292613931088 21223535 225 18264205816985460397 21756936 100 16805319995139665555 21774942 28 17774167786341625193 21814621 53 18114184176302131881 21859007 373 18113611257603191172 23559900 14 18336547213059210474 24771293 8 15339120160714596802 249057 25 17704081680965571880 2838139 119 18408884036523903909 3633792 109 18342456993648710471 4073 2 17968946430310885218 4093350 32 17603858962747992034 4098825 35 18410573994775678955 4144715 1 17605566654592541289 4280585 95 16056589968319195153 4325135 7 12247676075863435561 504579 68 18059866103531704628 5385378 56 16081360813661524681 57724786 102 17241895478481832612 58902169 19 18130780170441605357 59755656 215 17458340819156747434 6126387 218 18334286557845802576 6371009 1 17775289365247227840 7226269 152 16805318895195560373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.36 21.93 2.09 1.44 4.32 0.59 -0.28 3.19 5.1 -3.01 0.3 2.88 0 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.623 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 77 67 38 78 51 46 23 99 61 88 81 82 40 45 18 71 35 90 33 17 91 102 60 70 54 85 89 52 50 73 76 13 3 25 32 79 101 11 93 8 87 97 72 94 98 22 49 27 42 19 86 4 59 43 100 63 34 53 16 96 75 28 10 83 7 5 29 6 95 55 74 84 80 14 66 65 64 57 36 26 12 20 92 62 41 68 39 15 2 58 30 9 37 48 56 24 69 47 44 31 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 0.31 10 0.23 11 0.1 12 -0.15 13 -0.15 14 -0.14 15 -0.15 17 0.41 18 0.31 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.47 3 -0.42 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 -0.15 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 7 cation 1 7 donor 3 2 5 17 cation 3 5 6 28 cation 5 1 3 4 8 10 rings 6 14 19 20 25 26 27 rings 6 16 18 21 22 23 24 rings 6 5 6 16 17 18 28 rings 6 8 10 11 12 13 15 rings 28 0 0 0 0 0 0 0 1 3