53245571 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 25 31 24 32 26 33 14 15 16 17 18 21 13 16 13 20 9 10 13 34 11 35 36 12 37 38 12 39 40 41 42 17 43 44 18 45 46 19 47 48 49 50 20 22 23 25 27 24 51 26 52 26 28 29 53 30 54 30 55 56 57 58 59 60 61 62 63 64 65 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -4.8007 1.9231 4.6531 -0.2729 -3.0698 1.5414 3.7989 3.4055 2.949 3.0054 3.3702 3.1208 2.8766 -0.9574 -1.0785 1.1119 -2.2644 -2.3852 1.9588 3.3359 -4.4545 1.4862 4.2149 2.387 -5.3009 3.7527 -4.9869 -6.68 -6.3659 -7.2125 -4.6594 0.5072 5.0903 4.5038 1.8607 3.4118 3.645 1.9729 2.8192 4.4379 3.9359 2.1945 -0.3265 -1.162 -1.291 -0.5281 -2.0422 -2.7997 -2.9907 -2.167 0.4143 5.2881 -4.3583 -7.3456 -6.7807 -8.2861 -3.9814 -5.6348 -4.2351 0.3181 0.0427 0.0568 5.7974 4.2443 5.5983 -1.7187 4.4049 3.888 -0.1673 0.1648 -1.6395 -0.7967 -3.1985 -4.1002 -4.0302 -5.4879 -5.4956 -1.7805 -0.0571 -0.725 -0.3637 0.7219 0.0543 0.7411 0.4655 0.3622 2.0648 1.5458 3.1252 -0.5833 2.8651 1.5176 -0.3736 1.7274 0.7818 -2.8554 4.5817 4.3608 -3.1487 -4.0576 -3.82 -3.8055 -3.8236 -6.2796 -5.639 -6.0025 -6.0298 0.4519 -1.0649 -1.7813 -0.6768 1.7767 0.6669 -0.4286 1.0668 2.223 1.3612 2.2837 -1.1053 2.6287 0.9457 -2.6363 -3.1704 -3.6724 5.6602 4.1875 4.172 5.1787 4.7403 3.5633 -1.0377 0.0312 0.0569 0.0635 0.1185 0.0933 0.1007 0.123 1.2756 -1.1071 0.8195 -0.6839 0.1045 1.357 -1.0258 0.0765 1.2083 -1.1748 0.0707 0.0836 0.105 0.053 0.0784 0.0481 -0.4735 0.0608 0.6771 -0.48 0.6706 0.092 -0.1882 0.0191 -1.2157 0.1514 1.4068 2.2272 -1.9677 -1.415 1.3355 1.0189 -1.2109 -0.9229 2.096 1.7404 -0.818 -1.9732 1.0019 2.1643 -1.9478 -1.5399 0.0364 0.0892 1.122 -0.9297 1.1125 0.086 0.6427 0.1956 -0.778 0.0084 0.9295 -0.8916 -1.0528 -1.7975 -1.7671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C768300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 153.6422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977947887094345050 10554248 39 18341036421227183397 10595046 47 18341893030884620177 10721379 63 18340780256007411838 11062273 19 18409174320562486286 11136131 41 18335976519913121016 11505856 67 16816883824621229956 11763715 3 17760951549407219310 12107183 9 17982457001680854409 12633046 712 17827959193638433779 12788726 201 16963796728481406594 13248334 5 18410011010351827410 13533116 47 18337112259373792987 1361 2 18337951323889151953 13782708 43 17750802047913231675 13785724 45 17983019950975249854 14114211 80 18046922746675271124 14790565 3 17979353388870659718 15001296 14 18334570223235664131 15042514 8 17330273866966702536 15250474 111 18200578302967171687 15274700 232 16971680209678478903 15400415 2 18266456697095245341 15484559 13 18270688679318102060 15840311 113 18261960640486066333 16992752 21 17907305347816723894 16993427 108 17462828892958197442 1813 80 17983300326730469862 19301679 30 18048588232282261722 19319366 153 18128248076719631910 20505436 4 17988081217656077549 21033648 144 17969772176164398749 21033648 29 17980478181061718240 21344244 78 18198325283049588346 22033318 11 17769402451792099569 22311459 1 18409731725824054106 23559900 14 18412822461077720155 23845131 108 18119244210634085698 255183 451 18056202371505250774 3004659 81 17988926609286458591 3103668 31 17469607304480304197 4058900 60 18264496259388933196 4073 2 18262522614853676835 4144715 1 18260558805825098689 4516262 110 18337383955010969757 463206 1 18117282450036655531 5309563 4 17978509732845837622 57527306 92 15625639706070357778 6058803 2 18201440242778451089 613672 6 17761465038237983566 6695519 79 17911255114919649219 6697151 62 17975668633701621255 6700243 42 16980425802860025078 70251023 43 18192152590274605378 77188 2 18049442548558628702 7970288 3 17834392315576888891 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 14.72 7.56 1.03 27.51 2.92 0 -0.45 -0.8 -16.89 -0.49 0.04 0.38 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1390.623 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 83 65 66 16 84 35 3 54 76 49 59 77 68 55 72 40 64 89 15 60 43 53 79 62 70 38 32 81 31 82 51 18 34 61 23 39 42 67 90 47 5 74 86 45 88 63 71 37 29 27 91 46 56 85 58 75 19 69 17 20 52 36 4 22 7 48 73 6 41 80 44 12 87 11 33 28 25 10 26 9 78 50 8 30 2 24 13 14 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 13 0.48 14 0.37 15 0.37 16 0.41 17 0.37 18 0.37 2 -0.36 20 0.31 21 0.1 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 33 0.28 4 -0.84 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 16 cation 3 6 7 13 cation 5 8 9 10 11 12 rings 6 19 20 22 23 24 26 rings 6 21 25 27 28 29 30 rings 6 4 5 14 15 17 18 rings 6 6 7 13 16 19 20 rings 33 0 0 0 0 0 0 0 1 1