54687822 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 19 9 27 10 16 6 10 11 16 19 28 7 12 9 13 9 10 16 17 20 21 14 22 15 23 15 24 25 18 26 29 30 31 32 33 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.6152 -0.9104 -3.1696 0.9237 -3.5751 1.4442 0.57 -1.3487 -0.8652 -0.4309 1.8409 2.8129 1.086 3.3075 2.4441 -2.7886 2.6379 2.6534 -5.0169 2.4827 1.2722 3.5393 0.4399 4.3657 2.8233 3.2643 -2.5403 -3.1406 3.2606 2.0653 -5.3904 -5.3061 -5.4311 -2.2447 2.3419 1.1954 0.9232 -0.3581 -0.393 -1.4287 0.0952 -1.1462 1.2174 1.9975 -0.6787 -2.7251 -1.9684 -2.9922 0.3801 2.4006 3.6405 -0.2568 1.6759 2.8511 0.0669 -3.5531 -2.1711 -3.9984 1.6676 -1.9708 -0.9887 3.8749 4.4386 0.3316 0.2177 -1.2671 0.6519 -0.4555 1.0899 -0.4512 -0.6009 -0.2561 0.1089 0.0942 0.2852 -0.2936 -0.8285 -0.4203 0.3011 -0.226 0.135 0.2589 0.3673 0.8696 -0.6299 -1.6557 -1.2159 -0.7256 0.5839 -0.3627 0.2863 0.8666 0.7652 -1.2687 1.7372 0.4301 0.2115 -1.5708 -0.591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342784E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.1133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122059793287808934 108231 29 18193559961084529138 10967382 1 18408609162426201582 11680986 33 18335708298598726435 12403259 226 18262514767362689087 12553582 1 18265342698347821958 13140716 1 18336270149167088322 13544592 271 18119806073897393097 14178342 30 18193003844229215481 14787075 74 18262245409116708174 14955137 171 17837523789448418835 15042514 8 16895680359890756946 15536298 74 18342176678381442741 16945 1 18335426724911594902 193761 8 18264778833719444786 19591789 44 18048331212775162606 20510252 161 17761776170237504074 20645477 70 18334570257399521871 20671657 1 18412831295529542014 21029758 11 18266457603407028942 21452121 103 18410844482345182489 21524375 3 18057324092308550620 221490 88 18261962941976529163 22182313 1 18119545472177053551 2255824 54 18413110558693125310 2334 1 18120102937625887078 23402539 116 18122618353895241822 23419403 2 14713331923459061339 23557571 272 17980770337996263534 23559900 14 18412257346165044634 2748010 2 18118982509481051302 3071541 12 18411706495292654120 3091708 16 9360112246756353874 350125 39 18120673562838905674 352729 6 17327184754261628534 42630746 31 18340198691560111015 474 4 18340481278580248368 58807428 26 18265041621604414640 7364860 26 18412262843965653032 7471813 234 18058995199716729261 7832392 63 17981046314834131593 81228 2 17254570300813414818 84936 182 18201158857379310680 9981440 41 18051683644638625360 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.44 6.32 3.89 0.84 7.22 1.07 -0.03 0.16 0.49 -4.63 -0.78 0.09 0.24 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 776.459 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 200.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 8 6 9 10 3 4 2 5 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.53 10 0.62 11 0.44 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 -0.29 18 -0.3 19 0.3 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.37 29 0.15 3 -0.57 30 0.15 4 -0.48 5 -0.73 6 0.12 7 0.03 8 0.03 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 7 8 9 10 rings 6 6 7 12 13 14 15 rings 19 0 0 0 0 0 0 0 1 7