56693647 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 9 9 9 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 15 19 8 9 13 14 19 40 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 15 17 16 18 21 20 22 19 23 24 41 25 42 26 43 27 44 28 29 27 45 28 46 47 48 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 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 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 46 47 48 -5.9924 -4.8654 -4.8152 2.1937 2.138 0.1564 0.644 -0.7353 0.3323 -0.2385 0.8459 -0.0546 0.7082 0.1354 2.0149 3.1407 -1.2404 3.0933 1.9277 -2.3339 4.3141 -1.4431 4.2365 -3.6301 5.4393 -2.7394 5.3999 -3.8329 -4.799 -1.7508 -0.7889 1.041 -0.6263 0.7188 -0.948 0.906 1.8622 -1.0324 0.3785 -0.05 -2.1819 4.3603 -0.6008 4.2385 6.3441 -2.8971 6.2746 -4.8342 -0.8349 0.287 -1.8811 1.3746 -3.5324 1.73 -1.9334 2.3995 2.4122 3.8189 3.8319 4.5977 0.5087 -0.6894 0.5995 -0.1631 -0.7274 -1.5395 -2.3823 -0.7473 0.5538 -0.7426 -2.1948 -0.7825 -0.1052 -0.7775 -1.4803 -0.7977 -0.8023 2.4285 1.8508 1.8711 2.4394 3.7799 4.3435 4.3658 3.7893 4.7688 5.5814 -2.6785 -0.7352 1.6293 -0.7272 -3.27 0.453 -0.7889 -1.9996 -0.8246 -0.023 -1.5059 -1.5222 -1.8161 -0.8724 0.075 -0.2521 -0.8735 1.3583 -1.1416 1.1269 0.1595 -0.1823 0.0477 -0.8827 -0.3442 0.5932 -0.1519 -0.4815 -0.2728 -0.0656 1.9732 0.336 0.2413 0.425 2.4873 0.6277 1.6215 -0.6846 -0.4601 -1.8218 1.9972 1.8904 -1.6756 -1.7911 2.0816 0.7152 0.626 -0.0532 -0.2664 -1.3501 -0.2199 2.6607 0.5008 0.6462 3.5618 1.008 2.0422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361138F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.9553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16964963817193344825 10670039 82 18265916696090811164 10688039 33 18187647981308879532 10906281 52 18188791482096890750 10930396 42 18046312428212610992 1100329 8 17834409187146651412 11045515 52 18411695457379716657 11578080 2 17630585852593247433 11796584 16 16370446657310566802 1200032 147 14636816845611702405 12156800 1 17828732124168754641 12160290 23 17833016869516318868 12166972 35 18129658729169783779 12236239 1 17775568632795643503 12422481 6 17545925579084904193 12516196 113 18411979173928591690 12553582 1 18267328523837623946 12788726 201 18188765033762116034 13004483 165 18339350882132771026 13134695 92 18337394941035808301 13140716 1 17762920043949341584 13544653 18 18408046191029637678 13583140 156 18119536689132639251 13690498 29 17767432105301141278 13692114 37 17334792885511777457 13782708 43 17313966237079936651 13911987 19 18263096533921554822 13965767 371 17341848554157220354 140371 6 18187943750274159814 14178342 30 18046918078561842482 14223421 5 18195535792380865474 14251757 17 17458060439480917703 14840074 17 18342182189241397174 15439362 3 18122896805573801941 17349148 13 18335427846008920082 17357779 13 18336546031937928775 17980427 23 17561092423024658369 1813 80 18200328670302239813 20511986 3 17917420987376397755 20600515 1 17968680249068922483 20642791 13 18190460459301803108 21285901 2 18113897135158880559 21641784 216 18116170912684359460 23175994 123 18187090572052894681 23558518 356 17902237710938155956 23559900 14 17385726919812068890 283562 15 18263926540656912890 3027735 51 18044096748066458723 3380486 145 18409735075065062779 350125 39 18411143494601407012 463206 1 18410291449466304103 5171179 24 18272357702734725505 5283173 99 17968650497988686629 57527585 103 17461474388630485419 59025328 239 18058427907741224381 6004065 56 18339353192767147539 6913067 236 18271233955075450650 70251023 43 18124886663552968595 7164475 11 18265902350256515806 7226269 152 17968657116512274833 81228 2 17899437306261688816 9709674 26 17980198578869186982 9981440 41 17839148868114040650 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.28 9.97 4.34 1.58 2.63 5.74 -0.5 -7.92 0.61 -1.14 0.3 1.48 0.05 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1219.925 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 10 5 4 9 7 8 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.34 13 0.11 14 0.08 15 0.47 16 0.09 17 0.03 18 0.09 19 0.54 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.84 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 16 18 21 23 25 27 rings 6 17 20 22 24 26 28 rings 6 6 8 9 10 11 12 rings 7 7 13 14 15 16 18 19 rings 29 0 0 0 0 0 0 0 1 4