16219560 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 8 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 16 17 16 18 13 36 14 37 15 38 19 41 21 42 20 43 22 44 23 45 24 46 24 14 15 25 16 26 17 27 28 20 29 19 21 30 22 31 33 34 23 32 24 35 39 40 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 3 15 14 25 2 1 14 4 16 13 26 2 1 15 5 17 13 27 2 1 16 1 2 14 28 1 1 17 1 15 20 29 1 1 18 2 19 21 30 1 1 19 6 18 22 31 1 1 21 7 18 23 32 3 1 22 9 24 19 35 2 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 -1.4583 0.1332 -4.5278 -1.9125 -3.8246 2.8434 1.7591 -2.1541 1.5588 2.3083 4.3233 4.0088 -3.597 -2.1758 -3.8426 -1.1518 -2.7429 1.1664 2.4408 -2.8849 1.392 2.2793 2.4544 3.6044 -3.7603 -2.0687 -4.8354 -1.163 -2.7633 0.8897 3.2416 0.444 -3.9305 -2.4903 1.7114 -5.4209 -1.9967 -2.9112 3.4613 2.3681 3.7007 1.8842 -2.2619 2.0223 3.0099 5.1846 -0.8432 0.5016 1.1345 2.351 -1.5095 0.5682 2.8355 -2.497 -1.77 3.9547 -2.115 -2.8759 0.8354 0.9757 -0.5748 0.4819 -0.9472 0.7431 0.0062 -2.3754 2.2609 -1.5135 2.6219 -2.2492 1.5718 0.4412 -0.6376 1.1525 -0.2547 0.3065 0.2013 2.7369 -2.6101 -3.1045 -1.9514 1.028 2.8484 -1.5845 2.5301 1.9646 0.1755 3.7895 -3.4123 -1.3232 4.1058 -2.5816 0.4655 -0.5868 -1.4824 -1.2676 -0.9892 -1.3591 -0.7101 2.8125 -1.498 2.0555 0.7817 -1.3329 -0.4458 -0.9904 0.0917 0.0341 1.0922 0.363 -0.1066 1.6052 0.544 -0.3005 1.5859 -0.3621 0.351 -1.9413 0.5499 0.9042 1.9444 1.3332 0.6148 0.8186 1.828 0.8901 0.5279 -1.1129 -0.4362 -1.3129 1.1658 2.4572 -1.596 -0.5691 3.1225 -2.2268 2.7116 0.7294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F77DA800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.5067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18337113487296225829 11582403 64 17038313173931971045 12363563 72 18129105515638392158 12549972 3 18334863839672756345 12553582 1 18058467429692619542 12707595 3 18201445744262266342 12788726 201 17835243342281970994 13134695 92 18201434744983143164 13533116 47 18341902935015862547 13544592 145 18334009463487963109 14223421 5 18263649622323777571 14866123 147 16973933121608573074 1813 80 17274271535049234252 18915476 22 18271521017461553168 19049666 15 18409448089814207425 20600515 1 18194136113772719428 20603629 256 18059865020466592938 20645477 70 18131355249403710661 20681651 13 17559679640935898363 20693207 138 18334857208058459221 20832881 197 18122057611897349777 221490 88 18262531371922812518 22182313 1 18115588296149477083 22943178 12 18262237832467012659 23175994 123 18200029512871337828 23526113 38 18411697656207676850 23557571 272 17896038917899798553 23558518 356 18411423882366576761 23559900 14 18260543437429754636 2748010 2 18189340228772961595 469060 322 17259331701463373519 495365 180 18200581596916495041 6049 1 18261967339700585457 621550 34 17979079606607280537 7364860 26 18272081725695298712 7399639 24 17907300201832875755 7615 1 16271657762194516513 81228 2 17622178862444403960 8809292 202 18260834743850284775 9709674 26 18261954145592947263 9981440 41 17840558699112998961 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.48 8.05 3.91 1.81 1.82 1.34 -0.87 -3.66 1.04 -3.82 -1.45 0.47 -0.16 3.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 56 37 21 39 48 13 25 51 38 7 26 27 40 16 31 18 47 5 36 9 10 34 6 46 24 19 55 41 44 23 45 17 3 28 57 53 42 35 32 8 11 52 33 54 15 49 50 43 12 1 22 4 14 20 30 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 -0.68 11 -0.65 12 -0.57 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.28 24 0.66 3 -0.68 36 0.4 37 0.4 38 0.4 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 46 0.5 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 24 anion 6 1 13 14 15 16 17 rings 24 9 8 1 0 0 0 0 1 1