51269916 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 16 8 8 8 8 8 7 7 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 11 12 14 21 17 22 14 15 16 11 16 28 15 23 30 10 12 13 11 14 15 25 26 27 17 18 19 20 22 29 31 32 33 24 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1.41 -0.5055 -3.62 1.2526 5.1391 -1.1917 -0.8839 4.1408 2.6537 1.2647 0.4762 2.8741 3.7364 0.7101 4.11 -1.6432 -3.121 -4.1413 -5.3445 -4.0164 -1.1591 -4.9736 5.3058 -2.4732 3.4495 4.648 3.9813 -1.4136 -6.3575 3.2942 -4.9994 -3.4699 -3.485 -0.5177 -1.3426 -5.5225 6.0142 4.9795 5.7786 -2.9986 -3.1179 -2.3058 -1.3325 2.6435 0.1723 3.5282 -0.7246 -2.3895 -0.0528 -2.3921 0.9125 1.229 0.1008 -0.4455 1.9274 2.5583 -1.1601 -1.2496 -1.0908 -2.0132 -1.2691 -3.4816 3.9173 0.0551 -3.2407 3.7976 2.8508 1.5825 2.1698 0.8152 -1.6459 -2.7018 -3.9642 -3.8561 -3.7944 4.6544 4.2304 0.9846 -3.0323 -4.2821 -3.0496 4.7564 3.0522 3.4611 0.0357 -0.3933 0.1487 0.8005 0.6193 0.0462 0.1028 -0.6454 0.1518 0.1691 0.1107 0.081 0.2041 0.2388 0.0432 0.0719 0.099 0.0817 0.123 0.0294 -0.3927 0.1631 -0.7538 -1.1348 -0.3087 -0.2936 1.2431 0.1385 0.1237 -1.114 0.0209 0.901 -0.8753 -0.8879 0.6408 0.2018 0.0512 -0.705 -1.7201 -1.1572 -0.6579 -2.1633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030E511C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.2654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337954464475505428 10411042 1 18411703158045380630 10688039 33 18187365437154532381 1100329 8 17183336223567834995 116883 192 18410012113593692692 12107183 9 18199762357901219979 12293681 4 18186525427091799291 12403259 226 18411979187135078009 12645989 146 18342454838076619767 12788726 201 18261393291683832802 13052359 8 17975970973334082356 13540713 4 18198611165280221272 138480 1 15383587284307042421 14341114 176 18339368573456549811 14866123 147 17980205188370395883 15042514 8 18195246607647818656 15081414 286 18337114578323907745 15196674 1 18339079401518623435 15420108 30 17551493867114115256 15885798 251 18410011035419712450 15927050 60 17548131131154832413 1601671 61 18267305524393495776 17492 89 18196091277555422223 18335252 114 18410562999848935423 19591789 44 18338798905614848312 20645477 70 18410292549278417258 21065198 57 18268148837206763971 21267235 1 18411427210517597690 21279426 13 18336260137825129197 21307412 95 17336478441395655398 21478907 32 18267306430779268882 21641784 216 18041296404094612004 221490 88 18192717971301134163 22182313 1 18269817779930488760 23559900 14 18341326794854222691 3004659 81 18259707796499286982 335352 9 18411420584089500151 3421961 26 18342175604987901938 350125 39 18411136944512997880 4409770 3 18118962491002533709 5104073 3 18340488988368487195 56633871 153 18339933701174668107 59755656 215 18193275191873443863 6443956 14 18410014359893373470 7164475 11 18335988584465660268 7237137 82 18190193291066871372 9709674 26 18120094146150189939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 10.9 5.07 0.75 0.47 3.58 0.07 -10.23 0.25 0.6 1.04 -0.15 0.2 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 60 38 88 10 84 55 26 46 70 82 76 27 29 56 40 71 78 68 87 86 85 77 63 7 45 32 67 80 36 69 59 5 74 28 44 61 79 43 3 22 72 37 57 15 53 21 49 89 35 8 62 34 47 52 23 64 20 2 54 75 51 42 48 16 41 83 39 4 17 14 12 19 73 81 25 65 50 66 31 18 58 33 6 13 9 24 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.71 16 0.71 17 0.05 18 -0.18 19 -0.15 2 -0.43 20 0.18 21 0.28 22 -0.01 23 0.3 28 0.37 29 0.15 3 -0.28 30 0.37 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 3 17 18 19 22 rings 24 0 0 0 0 0 0 0 1 23