741765 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 8 8 8 8 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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 13 14 26 45 26 6 10 11 16 17 13 14 15 9 13 20 14 21 23 27 28 24 29 30 15 18 19 31 18 32 19 33 34 35 22 36 25 37 25 26 38 39 40 41 42 43 44 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 13 14 15 12 31 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 0.3111 2.1573 4.9489 6.8604 -5.2951 -4.0888 0.7686 2.5505 3.0937 -5.3681 -6.4738 -1.7212 1.081 2.0259 -0.4589 -3.5038 -3.4808 -2.3108 -2.2878 3.3531 4.4589 4.7367 -4.9923 -7.2747 5.2838 5.6264 -4.7145 -6.3852 -6.2161 -7.1055 -0.5923 -3.9695 -3.9165 -1.8655 -1.822 2.8943 4.8835 -3.9646 -5.6527 -5.0682 -6.6916 -7.5811 -8.1777 6.3617 5.5571 0.849 -3.5326 3.2301 2.0002 0.8749 0.1441 -1.538 -0.0283 -1.3174 2.1688 0.3479 -1.2904 -0.0863 -2.3284 -2.0552 -0.2404 -0.1944 -0.9631 -0.9172 1.096 -1.5284 0.8983 3.2655 -0.5042 -0.4001 2.0496 2.2214 2.3503 -0.2455 1.1689 -3.1347 0.0057 0.1066 -1.2591 -1.1731 2.0785 -2.5257 3.1431 3.2647 4.2456 -1.3629 0.0716 -0.8845 -0.5463 3.9999 0.0046 -0.0093 0.0077 0.0049 0.0055 0.0031 -0.0027 0.0005 -0.0033 0.6546 -0.653 -0.0014 0.0009 -0.0053 -0.0039 1.2097 -1.2058 1.2074 -1.2081 0.0035 -0.0045 0.0021 -0.3232 0.3127 -0.0019 0.0053 1.5329 1.0226 -1.5377 -1.0131 -0.0054 2.1605 -2.155 2.1534 -2.1559 0.0067 -0.0074 -0.6811 -1.1967 0.1581 0.662 1.1923 -0.1751 -0.0028 0.0093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B518500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.3725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967533514333561080 10411042 1 17906170651758875282 10595046 47 18341608210007261703 11796584 16 13542455479811897838 12107183 9 17548699582839729011 12236239 1 17917991642590766687 12422481 6 17313099778571833156 12633257 1 16081376288286370415 12730499 353 18335143072434490235 12788726 201 17274547529199620377 13167372 99 18339641144533337640 13785724 45 17547852953938239890 14790565 3 18193279809253748964 15183329 4 16558754520362035953 15419008 145 18116419372432276464 15475509 35 16081914950975369394 17844677 252 18268155262725570111 18335252 98 18338802312405414923 18608769 82 18339363088957548619 20157964 124 18411702075544739043 20281389 69 18333168353908788021 20511986 3 17916851461632555490 20715895 44 18410855473772771128 21033648 144 18260539035462952951 21033650 10 14764086539965381339 21304253 335 18333736831738158604 21315764 268 18261106344549781428 22122407 14 18339933606057542993 23559900 14 18272094955128182134 23569914 2 17538233524612914749 2838139 119 18410008797873632957 2916195 48 18187364307735869219 335352 9 18411421705408650638 3472631 163 18272654588422436870 34797466 226 18060427893532745527 4073 2 18114467850202559530 5104073 3 18113052749004936010 59682541 52 17560256777688311436 633830 44 18341610434673909246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 506.61 17.42 3.12 0.88 6.78 1.17 0 11.7 -0.04 -2.34 0.01 0.95 -0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.609 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 10 0.37 11 0.37 12 0.03 13 0.47 14 0.47 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 25 -0.15 26 0.63 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.15 45 0.5 5 -0.84 6 0.1 7 0.03 8 0.09 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 26 anion 5 7 8 9 13 14 rings 6 6 12 16 17 18 19 rings 6 8 9 20 21 22 25 rings 26 0 0 0 1 1 0 0 1 1