2840828 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 17 8 8 8 7 7 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 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 15 17 17 18 18 19 20 20 21 21 22 22 23 19 12 13 16 9 12 13 13 16 37 8 9 24 25 10 26 27 28 29 11 30 31 15 32 33 14 16 17 34 35 36 18 38 19 20 21 22 39 23 40 23 41 42 1 2 2 2 1 1 1 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 1 1 2 2 1 1 1 1 2 1 1 14 12 16 17 18 38 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 35 36 37 38 39 40 41 42 2.1439 0.5094 -2.0006 2.3681 -0.791 0.1826 -2.8331 -4.0451 -1.9159 -4.974 -6.2187 0.4013 -0.9455 1.5387 -7.1796 1.4356 2.7095 2.9894 2.7657 3.4901 3.0473 3.7716 3.5502 -2.2655 -3.179 -3.7064 -4.5989 -1.5697 -2.4895 -4.4207 -5.2884 -5.9126 -6.7528 -7.5381 -6.6917 -8.0471 0.0676 3.565 3.6684 2.8805 4.163 3.7694 1.3525 0.6196 -3.3108 -3.4321 -1.316 -3.3195 -0.0382 0.6912 -0.6113 1.2005 1.9123 -0.5754 -2.6876 -1.35 2.3577 -2.7835 -0.7271 0.6865 1.6864 0.9892 3.0126 2.3155 3.3272 0.6524 -0.8478 1.5333 0.0104 0.1964 -1.3005 1.8864 0.3542 2.788 1.2438 1.5002 3.0557 2.8605 -4.3015 -1.2598 0.2127 3.8133 2.5606 4.3598 2.5598 -0.6953 -0.4183 0.9584 -0.6132 0.251 -0.0885 -0.6777 -1.1644 0.4273 -0.1068 -0.4244 -0.2741 0.1393 0.9847 0.4937 0.3381 0.0444 0.9812 -1.2156 0.6532 -1.5436 -0.6093 0.548 0.5665 -1.2928 -1.3352 -1.8198 -1.7961 1.0807 1.0509 -0.6913 -0.7926 1.5629 1.6723 0.5462 0.4872 0.7478 -1.9554 1.3693 -2.5266 -0.8649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B58FC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.7679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261403234432915796 10411042 1 17688873029661293047 10937287 8 18337672039298133613 11720765 8 17774735151922067844 1200032 147 17895488015467617724 12173636 292 18048873288844783766 12390115 104 18193289695624399133 12788726 201 17688018030536963531 13140716 1 18262225720728303434 13878862 14 18119226408453944013 13955234 65 18188772738891493683 13965767 371 18042104596612068772 14178342 30 18193256710360117522 14251740 57 12829488112932191505 14251764 75 18337398252588027405 14790565 3 18191876836442226685 14848178 96 18412258450283142373 14849402 71 18337113341478373379 14955137 171 18122626054698075114 151778 21 18408601444338510557 15238133 3 18272082816648705688 15342168 16 18408886235451837325 15342816 4 9151179787007686009 15475509 35 16154551948258526699 15475509 8 17842568348897356342 17868525 174 17831008036292510825 18785283 64 18262515875707188663 20465049 17 18339095799677139262 20510252 161 17906451387267124098 20567600 9 18341622464529223253 21285901 2 12391213973676060523 2303208 19 13182723872261983165 23845131 108 18333450963226662419 283562 15 17903348561185414479 3178227 256 18189904118986877250 34797466 226 15051432943876860481 44555599 121 17984140350221671481 474 4 18410289207803981685 5048184 11 18337107989865012445 5104073 3 18187640340783534955 5252454 2 18409443717521695541 57527573 199 17630016451900121872 57527585 21 17335331018748491468 633830 44 18342453785218314405 7808743 9 18192993944282417620 7970288 3 9439137437311572877 9849439 229 18269261521256696065 9999458 23 18261396611461502318 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 447.63 11.32 4.59 1.42 26.32 2.47 0.56 -14.05 0.91 -1.91 0.49 -1.17 -0.78 -1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 926.352 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 254.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 8 18 31 4 24 13 25 3 2 20 6 32 28 7 15 30 21 17 27 12 19 9 22 5 14 29 26 11 10 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 12 0.62 13 0.69 14 0.03 16 0.62 17 -0.18 18 0.03 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.42 6 -0.49 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 4 7 8 10 11 hydrophobe 6 18 19 20 21 22 23 rings 6 5 6 12 13 14 16 rings 23 0 0 0 1 0 1 0 1 3