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52 53 54 55 56 57 4.8763 -1.9804 2.4316 -0.1888 -2.5503 -4.622 1.8341 4.4795 -5.8295 -2.4864 -4.0887 -1.3322 1.1597 -0.1972 -1.5605 -2.6629 2.0857 1.0188 -0.2398 -2.647 -3.702 3.346 -3.6251 1.9919 3.279 1.417 -3.5268 -2.4198 4.5634 4.4487 -4.6336 5.7087 5.6525 -1.0078 1.6674 -0.0801 -0.4394 -3.0299 -1.5987 0.5785 2.1138 1.0601 -2.2368 -3.458 -3.2883 -4.5225 -1.8553 -1.8851 -3.4186 2.9947 -3.2898 0.9342 6.6611 6.5566 -3.091 -4.6798 5.3787 -2.9344 0.7003 -2.6655 2.6725 2.8103 -1.3554 2.7981 2.9118 1.3806 -2.8449 2.165 -0.7005 -0.6538 -1.3653 0.736 -1.4581 -1.4144 0.806 1.5171 1.4303 -0.7396 -0.5968 0.7543 1.483 0.8146 -1.7498 -3.7935 -2.8873 -1.2329 1.5469 1.4538 -0.4884 0.8999 -0.6227 -0.6789 -2.4283 -1.3243 -1.5342 -3.2241 -2.4402 -2.2663 -0.856 1.6008 -3.7912 -4.7922 -3.4918 -3.7896 -2.0215 -2.9806 -2.4797 3.1847 3.1002 -0.9651 1.4661 2.1911 2.692 3.2195 -0.4764 2.426 0.7129 1.548 0.263 -0.795 -0.2862 -0.4701 -0.9474 0.0693 -2.2459 0.5394 1.1095 1.3374 1.0551 0.5902 0.1004 0.7421 1.1235 0.2522 -0.2549 -0.1857 -0.3891 0.1049 -0.1923 -1.2417 0.6036 -1.4346 -0.4902 -0.4575 -1.2062 -0.7633 -0.741 -0.5062 2.087 1.1208 2.4081 1.6206 0.4096 -1.11 -1.9131 -1.7637 2.6905 1.695 0.2268 0.2753 -1.6923 -1.8283 -1.8669 1.4839 -0.2432 -0.0853 -0.9836 -0.9504 -2.433 -2.8804 -0.6756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343623700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.6506 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.36 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17978504239914566205 10906281 52 17916600743122197937 11513181 2 17696481676416591894 12467345 10 18410292527417991710 12670546 177 18410292488763435076 12788726 201 17845372150781912105 13224815 77 18341902904655529992 13383661 66 15122084365010059015 13583140 156 17749683899678033954 13690498 29 18196649807881878103 13944108 23 16890586859211725541 14117953 113 17546724855360426598 14251757 5 18412260653627712871 14790565 3 18124884452309397849 15064981 194 18262540155257631061 15064986 96 17628669559173706971 15183329 4 18410573942275884708 15324884 4 17184733136522939819 15420108 30 16899622611614050816 15463212 79 17821721728746288627 16989378 47 17201389312034153766 17349148 13 17988362551236346938 17492 89 18412272752751558930 18608769 82 18188213204049054387 19958102 18 18265329512734562956 20511986 3 18261377941644679418 20775438 99 16980346985867423935 21033648 144 18411420618117286348 21033648 29 17386013883699071992 221357 26 18267864063526377839 22182313 1 17914318319817360825 22393880 68 18408884066292729942 23227448 37 18334574668082852767 23559900 14 18342171181213999672 3493558 16 16955920312326337230 4058900 60 18046907083604099609 4098825 35 18408603652389160903 4280585 95 17624430675439255078 46194498 28 18115025345779279133 463206 1 18128259089111224478 508706 21 17822012046680541500 5283173 99 18334573542648550556 70251023 43 17552624165125893887 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.08 11.66 3.85 1.43 4.56 1.35 -0.07 -0.49 5.42 -1.07 0.25 -1.24 -0.29 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1368.91 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.96 11 -0.8 13 0.14 15 0.48 16 0.56 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 0.49 22 -0.14 23 0.03 24 0.05 25 0.03 27 0.5 28 0.5 29 0.18 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 39 0.45 4 -0.57 43 0.4 5 -0.53 50 0.4 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 21 23 rings 6 13 17 18 22 24 25 rings 6 22 25 29 30 32 33 rings 33 5 5 0 0 0 0 0 1 132