54705818 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 17 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 11 12 38 8 17 6 7 8 9 11 13 14 10 15 16 12 17 12 18 25 19 26 20 27 21 28 24 22 29 22 30 23 31 23 32 33 34 35 36 37 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 0.6474 3.2573 1.9225 4.8523 0.2597 -0.0345 -0.7656 1.5936 -1.4442 2.6832 0.962 2.3528 -1.6522 -0.87 -2.1823 -2.03 4.0926 -2.6434 -1.8611 -3.5065 -3.354 -2.7477 -4.0922 4.5603 -1.5592 -0.1943 -1.7377 -1.4677 -3.3266 -1.9438 -4.0805 -3.8104 -3.5182 -5.123 4.7351 3.8194 5.4856 2.7729 -3.4945 -2.3999 2.1679 0.0785 0.515 -0.8637 1.5302 0.9789 -1.3148 -0.0549 -1.7768 -1.358 1.59 2.4515 -1.6131 -1.4401 0.3806 2.5711 3.4325 -2.0369 -1.8638 3.4922 -2.1622 1.1903 0.9165 2.4119 -1.5318 -1.2104 2.6246 4.1485 -2.2714 -1.9612 4.2572 -2.4925 2.2222 1.1798 0.7551 -3.2418 -0.0207 0.126 0.0396 0.9349 0.0586 0.066 0.0927 0.0289 -0.0557 0.0382 0.0635 0.0783 1.1679 -0.9493 1.0897 -1.3153 0.0155 1.201 -0.9163 0.9754 -1.4296 0.1588 -0.2841 -1.1642 2.0144 -1.7999 2.0786 -2.2171 2.0435 -1.7287 1.867 -2.4103 0.1854 -0.3732 -0.8497 -1.9686 -1.5518 0.1586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE9A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.8984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18412830204729187613 10670039 82 18263096530222699548 10871710 139 18338250352312876997 10967382 1 17617659860758341962 1100329 8 17833264225489030154 11045515 52 18265324191945524023 11578080 2 17416942037623247051 12236239 1 17559682913548328383 12422481 6 18053131474615484521 12553582 1 18267305528598642862 12788726 201 18410006671695932266 13140716 1 18339647853451842673 13149001 5 17552660053128502862 13583140 156 16589430770265516096 13911987 19 18117841225091344150 13965767 371 17556059889785701235 14178342 30 18339911629010498024 14790565 3 18193573373877725501 14955137 171 17905064881603470379 16752209 62 18411694413765902338 16945 1 18339924947667308666 17138139 8 17624086648648224165 17357779 13 18270107037102687501 1813 80 18126582325309511319 19591789 44 17761213215830567375 20600515 1 17982186804533635165 20739085 24 18048620366958161553 21041028 32 18265903634557271121 21197605 99 18196385723949935249 21236236 1 18411700985255853688 21501502 16 18337953390005785162 21641784 216 18188502366125928756 22182313 1 18130512929535321326 23175994 123 18117840121632544279 23227448 37 18265336101409547524 2334 1 18411138005158689442 23402539 116 18270396221329806358 23558518 356 18188494570929071426 23559900 14 17984416331660435754 25147074 1 18334574595432600234 266924 87 18409725162174977351 283562 15 18411414046490015962 3027735 51 18413387631244260211 312423 11 18333734589971328114 350125 39 18340207487759278016 352729 6 17984138158568804010 469060 322 18336558212628925529 5104073 3 18338784621503292530 6438718 38 18202284671760768831 7164475 11 18410571777839084542 81228 2 18335413573953947305 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.19 7.31 4.49 1.15 6.28 1.72 -0.11 -1.05 -0.14 -3.75 -0.26 -0.66 0.1 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1029.835 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.14 10 0.03 11 0.14 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.49 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.57 5 -0.29 6 0.08 7 0.12 8 0.62 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 donor 1 3 acceptor 1 4 acceptor 6 5 6 8 10 11 12 rings 6 7 13 14 18 19 22 rings 6 9 15 16 20 21 23 rings 24 0 0 0 0 0 0 0 1 7