25237284 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 47 48 9 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 25 25 26 26 27 27 28 29 18 24 7 9 11 5 17 24 42 27 47 48 8 13 10 14 12 30 31 11 17 32 18 19 15 33 16 34 16 35 36 37 20 21 38 22 39 22 40 41 24 25 26 28 43 29 44 28 29 45 46 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 4 -1 5 17 10 37 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 43 44 45 46 47 48 -6.4441 3.5331 -2.5878 1.6319 2.9446 9.2983 -2.7768 -1.5234 -3.6282 -0.5773 -1.2619 -4.4376 -3.9495 -1.4335 -3.8357 -2.5981 0.8415 -5.8217 -3.799 -6.5672 -4.5447 -5.9286 5.2651 3.8382 6.2716 5.5982 7.944 7.611 6.9376 -4.254 -3.1608 -0.9184 -4.9173 -0.4773 -4.7273 -2.5348 1.2609 -2.7237 -7.6448 -4.048 -6.5092 3.2128 6.0323 4.8463 8.3862 7.1849 10.0285 9.5402 0.4434 1.9714 -0.1689 0.094 -0.0964 -0.1651 -1.4351 -1.9143 0.694 -0.8922 0.1679 1.3676 -2.1852 -3.2052 -3.4628 -3.9669 -0.9098 1.2005 2.1588 1.8247 2.7831 2.6161 0.6253 0.9054 1.2378 -0.25 0.0998 0.975 -0.5128 0.0869 1.4605 1.131 -1.8051 -3.6142 -4.072 -4.9633 -1.8283 2.3107 1.6946 3.4012 3.1026 -0.9935 1.9193 -0.7246 1.4578 -1.1917 0.2771 -0.8012 -1.1987 -0.9692 -0.8933 -0.3828 -0.1101 0.7306 -0.3871 -0.0003 -1.4102 -0.292 -0.8401 -0.3298 -0.2434 0.5575 0.3122 0.7071 -0.0756 -0.2846 0.6251 0.7154 1.6252 1.6704 -0.1348 -0.4402 -0.8814 0.8991 0.4394 -0.5944 1.1861 -2.0745 -2.0409 -1.1953 -0.5509 0.8709 0.4368 1.1364 0.3738 0.6014 0.7502 2.3672 2.4487 0.2799 -1.6935 1.5225 -1.1839 1.9983 0.1884 1.4787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181172400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894634733939855109 100830 39 18408602552292568236 10165383 225 18409727332019827689 10319926 262 18339069510424972050 10411042 1 17833552671936828815 10816530 145 18261110781425363733 10951579 204 17986132729330537484 11315181 36 18187361086262730958 12107183 9 18333168358515030764 12390115 104 18410587179977001207 12522641 68 18059289860760082127 12616971 3 17095245847679342574 12717326 25 17168147801928040074 12988421 55 18336264523245175205 13540713 5 17751656569582950701 14040221 137 17974285426911402957 15021287 119 17095244734782010260 15183329 4 18333725823969100028 15352257 5 13407071471224334016 15461852 350 17346594214263066444 15778101 99 18411140242361663238 16993089 31 14562807695517166506 17844677 252 18264212594284850300 21033648 29 17703210906991015746 21130935 74 18336260237427314362 21236236 1 18336264639072401919 21424621 283 18200036131679828113 21756936 100 18273495650820404549 21927370 108 17822862017289568123 23081809 10 17749108941961306406 23522609 53 17823722887454350508 23559900 14 17899126398069303518 23569943 247 16806422766357677850 397830 11 12324533094661243638 4073 2 18410860971363026174 437795 51 16153990137140981554 44555599 121 18260271880250345212 445580 204 18060138704562779345 5104073 3 18261948665552333560 5385378 56 18339361847537880998 57527295 17 17560789997382594143 58260988 114 16154283835431612507 5937810 71 18189911971137108908 59755656 520 18334292063419083591 6009941 240 18343584040986612906 636775 72 18060134332370975320 6691757 9 18409450297670133487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.74 23.56 3.65 1.21 48.76 3.06 -0.16 -12.68 -4.35 -8.35 -1.41 -0.69 -0.55 -2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 55 45 51 64 15 37 50 42 67 52 71 59 18 70 46 21 73 17 62 66 48 47 39 28 56 30 60 72 31 49 54 68 33 43 65 57 69 36 25 53 20 12 35 41 44 27 11 63 74 9 32 24 40 4 19 58 23 16 26 22 13 34 14 2 6 29 5 38 61 10 3 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 -0.09 11 -0.3 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.48 18 0.19 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.1 28 -0.15 29 -0.15 3 0.05 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.37 6 -0.9 7 -0.15 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 5 3 7 8 10 11 rings 6 12 18 19 20 21 22 rings 6 23 25 26 27 28 29 rings 6 7 8 13 14 15 16 rings 29 0 0 0 1 1 0 0 1 5