2381470 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 16 8 8 8 8 7 7 7 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 15 15 17 17 18 19 19 19 20 22 22 23 23 24 25 25 25 26 26 26 20 24 14 16 21 25 21 9 11 14 14 16 33 11 17 10 27 28 13 29 30 12 15 16 19 31 32 18 21 18 20 34 35 36 37 22 23 38 24 39 42 26 40 41 43 44 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 43 44 45 -2.6156 -1.3685 2.6635 3.919 3.4535 -1.2377 0.6296 -1.0225 -2.6357 -3.5573 -0.4491 0.8892 -5.0274 -0.7158 1.6602 1.4906 -0.253 1.0806 -5.9278 -0.9347 3.069 -0.43 -1.4328 -2.668 5.3193 6.1014 -2.7466 -2.9412 -3.2524 -3.4435 -5.335 -5.1562 1.0221 1.663 -5.6643 -6.973 -5.8451 0.6065 -1.2575 5.5736 5.5602 -3.5989 7.1778 5.843 5.8562 2.9305 -4.1707 -2.395 0.3014 0.1392 -1.8566 -3.2444 0.5255 -1.6395 -1.6497 -0.7045 -0.862 -1.4498 -3.1532 0.2668 -2.2027 1.601 1.5258 -1.5247 2.865 0.2283 4.1066 5.1185 4.6159 0.269 0.359 -0.7143 -2.4479 -0.8643 -2.6017 -2.2175 -0.4764 -4.181 2.4139 -0.7511 -1.3771 -2.5004 4.2937 6.1617 1.116 -0.6678 5.1577 0.3367 -0.4717 1.2824 0.2238 -0.7266 0.4807 -0.2962 1.9428 -0.5265 -0.1238 -0.299 -0.886 0.3292 -0.233 0.1142 -0.0462 -0.4785 0.4011 0.1803 -0.0162 0.3357 1.1771 -0.1084 0.7774 -0.4394 -0.4195 -0.0744 0.0023 -1.2906 -1.4634 -1.5623 1.0318 0.8632 -0.7656 -0.5334 -0.085 0.5629 1.9054 0.8878 1.6664 -0.6919 -0.648 0.649 0.5167 0.0165 -1.0991 -1.9556 -1.8257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024569E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18337940196008968995 10411042 1 18050844722115960950 1100329 8 18122347049643356235 12058002 1 17387160626644572986 12293681 4 18114752624257089475 12553582 1 18266445671703329782 12788726 201 18261105283824202224 13140716 1 18049710017140780170 13617811 41 18337405923235224486 138480 1 16322588965974879252 14022347 108 18336543945021855026 14117953 113 18341054095080818503 14790565 3 18338525251821628029 14955137 171 18119539970524485595 15475509 8 18128842869550062566 16087824 20 18410013209580954165 19427546 62 17617377277796841069 19591789 44 18411419539669044649 20600515 1 18127983111560517709 20642791 178 18048031871014458762 20642791 35 18122348145002863788 20739085 24 18266464398066838761 21197605 99 18054224333671805621 21285901 2 17987819469928446078 21641784 216 18187092749533178084 21796203 349 17902552412077794729 22113638 7 18196367237909324939 22849341 161 18266753561135060577 23419403 2 11202433966954858029 23558518 356 18045217141941129251 23559900 14 16751838339856083749 266924 87 18339354159060884519 283562 15 18409166610552910064 350125 39 18268429044993938578 352729 6 17980463577792109306 469060 322 18410304618125762385 59554788 170 18340485685559773672 7808743 9 18337391518532857900 9709674 26 17185314236771153353 9777508 108 18051123693015435865 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.5 9.19 6.38 0.97 5.03 6.08 0.18 -2.86 0.6 -6.92 -1.25 0.44 -0.15 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 7 36 49 52 44 33 39 37 28 34 19 50 25 18 53 41 51 24 35 40 22 20 3 8 42 32 6 16 17 5 31 2 48 30 23 47 21 29 15 43 4 9 10 13 38 46 26 14 27 11 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 0.43 12 0.09 14 0.69 15 0.09 16 0.54 17 0.36 18 -0.15 2 -0.57 20 -0.01 21 0.63 22 -0.15 23 -0.15 24 -0.11 25 0.28 3 -0.57 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.43 42 0.15 5 -0.57 6 -0.48 7 -0.49 8 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 1 20 22 23 24 rings 6 6 7 11 12 14 16 rings 6 8 11 12 15 17 18 rings 26 0 0 0 0 0 0 0 1 3