58881380 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 16 8 8 8 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 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 2 3 4 14 34 6 8 9 17 7 18 19 10 11 20 12 13 21 22 23 24 25 26 27 28 29 15 30 16 31 15 16 32 33 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 6 8 9 17 3 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 3.5945 3.6066 4.2019 4.1244 -2.2556 -3.178 -3.2048 -0.7883 -2.4509 -4.1126 -3.6816 -0.0868 -0.142 1.9069 1.2607 1.2056 -2.5713 -2.8984 -4.202 -2.1948 -2.2228 -3.488 -1.8059 -4.114 -3.766 -5.1457 -2.9741 -3.7772 -4.6576 -0.5768 -0.6685 1.7851 1.6856 4.5014 -0.3406 -1.957 -0.1042 0.3011 1.1754 0.262 -1.2222 0.7942 2.6414 -2.012 -1.4093 0.4368 0.8018 0.0942 0.0868 0.4517 1.1133 0.3224 0.6561 -1.6408 2.807 2.9522 3.3034 -3.0761 -1.9224 -1.6508 -0.9814 -2.4736 -0.9389 0.4249 1.0767 -0.1945 0.4579 -2.3636 0.0748 0.3201 -1.2268 1.2679 -0.2915 0.548 0.1233 -0.1992 0.1185 1.0711 -1.3177 -1.3507 1.0369 -0.0301 -1.2663 1.1216 -1.3403 1.6078 0.4874 0.2089 1.1771 -0.0489 -0.4703 0.8122 2.1062 1.0262 -2.0336 -1.5592 -1.4775 -2.3206 1.9464 -2.1751 2.0961 0.3985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0382756400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.1493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 9511196114049946435 11132069 177 17489308620055977895 11543360 7 18113907069565805308 11552529 35 15697426870817041783 11769659 78 18335698312947384746 12251169 10 16845580859067722695 12500047 106 18194678168594551605 12633257 1 16988575653453699771 12670546 177 16298959773799310286 13296908 3 17846493708376370288 13583140 156 18130210576405930456 13675066 3 13686306785044131222 13760787 19 18338241444824771172 13760787 5 15357983326387140912 14289901 80 18410013226011471032 14787075 74 18058160820830972048 14957384 54 11743569725872148283 15309172 13 15770056129154278021 15653759 3 18201717344935232833 17844478 74 17847062181346757745 18186145 218 17846498093691044760 19026448 4 18272086059385781232 19026448 5 18187369783692837484 19422 9 18187368684080703548 19862831 5 16515677849413788211 200 152 16009020687995279072 20281475 54 18113901524704932258 20671657 53 17167856512955883717 21061003 4 17060623304320376233 22485316 2 18341890779419553723 22646028 28 17968099767475736899 23402539 116 17095519561634434908 23402655 69 15791721997200199511 23493267 7 17916025646574281656 23503958 8 18334858290337684435 23557571 272 18272099240297950253 23559900 14 18268143172244562232 2748010 2 15839597912055671140 3286 77 18114170956910083520 4028521 119 7997704068986138027 568465 68 17131838689615394395 633830 44 13973968722733491020 76465 3 18200864158461961495 81228 2 18411984642319031185 9882013 296 17561079262780730298 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.51 8.32 1.95 1.35 3.2 0.23 -0.17 -4.26 0.7 -2.21 0.24 0.11 -0.15 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 625.025 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 190.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 9 10 11 2 8 7 5 3 12 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 1.49 12 -0.15 13 -0.15 14 -0.01 15 -0.15 16 -0.15 2 -0.68 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 0.14 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 7 10 11 hydrophobe 4 1 2 3 4 anion 6 8 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 1