56382961 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 16 8 8 8 8 8 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 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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 17 17 17 18 18 18 19 19 20 21 22 23 23 23 24 24 24 25 26 26 28 28 29 30 30 30 31 31 31 32 32 32 21 25 15 20 28 16 27 31 27 10 11 14 12 13 15 16 21 46 12 33 34 13 35 36 37 38 39 40 16 41 42 20 18 23 24 43 19 44 45 22 25 26 22 27 47 48 49 50 51 52 53 29 54 29 30 55 56 57 58 32 59 60 61 62 63 1 1 2 1 1 2 1 1 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 1 1 1 2 2 2 1 1 1 1 1 1 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 3.011 -6.5676 -6.2424 0.5171 3.0806 5.376 -1.6613 -4.4673 1.8016 -2.1343 -2.5917 -3.5296 -3.989 -0.316 -5.7575 0.6972 7.5012 6.3064 5.0044 -6.2083 2.9559 4.0833 8.7813 7.725 4.5461 -6.6272 4.2722 -6.688 -6.9388 -6.8057 3.1369 1.7286 -1.4576 -2.1633 -2.6389 -2.248 -3.8616 -3.501 -3.9798 -4.6807 -0.2349 -0.0506 7.2893 6.5351 6.2276 1.8131 9.0558 8.6505 9.6186 7.846 6.8943 8.6283 5.0331 -6.6998 -7.3005 -5.835 -7.5108 -7.163 3.6148 3.7222 1.734 1.1267 1.2328 2.2765 -0.7832 1.0194 1.8211 -2.0834 -1.9903 0.1551 0.1186 -0.0313 0.1293 -0.5761 0.746 0.0381 -0.4101 -0.3181 0.6118 0.5674 0.7133 1.0044 -0.2146 0.565 0.0107 0.2089 1.845 2.28 -1.1706 -1.4141 0.8498 -0.4792 2.0671 -3.5086 -4.0481 0.6953 -0.9022 -1.6347 -0.5311 0.6462 1.8158 1.0599 -0.5464 -1.3603 -0.6045 -0.245 1.5176 -0.1908 -1.0482 0.9966 -0.7227 0.0674 2.7169 2.0368 1.7584 3.2179 -2.2333 -0.9 2.5642 2.7686 1.8348 -3.9304 -3.7739 -5.1375 -3.7705 -3.6193 -0.2793 -1.7046 1.0575 -1.4987 0.5289 0.3826 -1.788 -1.2142 -0.8429 -0.3963 -2.6605 -0.2764 -2.5925 -1.8837 -0.9043 -1.398 0.3928 1.3726 0.7247 0.49 -0.2812 0.284 1.1517 -0.42 0.4794 1.3862 0.3982 2.3302 2.5813 3.1454 0.6514 0.7837 0.2544 -0.0195 -2.3722 -3.7008 0.7583 -0.5159 -2.9915 -3.208 -1.3421 -2.9311 -0.3132 2.0865 1.989 -0.8321 1.8614 1.7121 0.4602 0.2317 -1.1056 -1.034 0.7082 1.2042 3.5086 3.2359 2.6889 4.1534 -0.2394 1.5385 0.8777 -0.0881 1.6608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035C55F100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18410860937161595360 11115154 58 17418104248070586376 11578821 258 15625079015269851232 12422481 6 17845383163484344621 1361 4 14852150807253434712 13782708 43 16660363684209258081 14294032 229 16343697733950480709 15328684 2 17632569423436910147 15461852 350 14345793829910164188 1577012 14 17275385391218847628 18608769 82 17095240345346402490 21623969 137 18040427785449780734 21781051 124 17676490536959018618 22149856 69 17968669211250995676 2303208 19 17530683195549041181 23522609 53 18057329581535750932 2747138 104 17749108859855806836 2748736 6 16630529480325707897 3178227 256 18261107500708100688 3459 39 16128370433776513615 3663271 9 18201721756452240779 3711267 37 17989487459196610088 394071 54 18413106143419551806 4073 2 17749662979256435829 4093350 32 17632300051989113638 42767 24 16226051115502634819 4330586 98 11314896621018732897 437795 51 18333449829524016846 636775 72 15769774684622192489 6636798 310 18117295838266563739 86090 222 17603878753735856211 999808 66 16588023524351995673 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 618.1 25.46 2.77 2.56 1.53 2.47 -0.05 -7.93 15.23 -3.35 1.56 6.26 -0.27 -3.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1275.963 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.6 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 2 62 65 31 9 84 74 45 19 52 59 43 89 6 41 66 34 46 70 36 68 11 50 73 39 51 42 56 78 22 18 60 25 71 1 8 12 63 79 83 24 64 32 86 3 87 27 37 54 81 67 61 76 4 75 85 80 33 88 5 21 10 48 44 58 30 82 35 23 38 29 13 69 55 16 47 20 57 17 90 49 7 77 15 26 28 14 40 53 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.27 11 0.27 12 0.3 13 0.3 14 0.33 15 0.71 16 0.57 18 0.18 19 -0.18 2 -0.57 20 0.05 21 0.1 22 -0.09 25 -0.11 26 -0.15 27 0.81 28 -0.04 29 -0.15 3 -0.28 30 0.18 31 0.28 4 -0.57 46 0.37 5 -0.43 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.81 8 -0.66 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 17 23 24 hydrophobe 5 1 19 21 22 25 rings 5 3 20 26 28 29 rings 6 7 8 10 11 12 13 rings 32 0 0 0 0 0 0 0 1 21