70622394 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 8 8 8 8 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 4 5 5 5 6 6 6 6 7 7 7 9 10 11 11 11 12 12 13 14 14 14 15 15 15 17 17 17 18 18 19 19 9 17 8 16 35 16 8 10 13 8 11 20 21 9 10 14 12 22 15 23 24 13 16 25 26 27 28 29 30 31 18 32 33 19 34 36 37 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -2.525 3.2815 -1.3868 -2.8625 1.5004 3.9633 -0.249 2.9472 -1.2034 1.103 5.3967 -0.806 0.546 -0.6544 6.3953 -1.7851 -3.261 -4.6593 -5.7411 3.7364 3.8801 1.8222 5.642 5.4922 0.8638 -1.4524 -0.998 0.1811 7.4135 6.3489 6.1978 -3.241 -2.8085 -4.7954 -2.0517 -6.7322 -5.6596 0.7408 -1.7111 -3.0482 -1.9582 -0.1971 0.5986 1.448 -0.5336 0.431 1.134 0.0872 -0.9002 -1.2141 2.8789 1.2326 -1.9786 0.9745 1.3514 0.6641 1.2627 1.1547 1.9471 -0.5789 -0.5061 -2.2504 2.9973 3.2682 3.501 0.8443 1.8261 1.8957 0.0766 1.7969 2.2425 -3.7694 0.9916 -0.2304 -0.4795 0.1937 0.5125 -0.8295 -0.0638 0.0951 -0.3296 0.0846 -0.3427 -0.1901 0.2396 -0.2162 -0.0769 -0.4649 0.2802 -0.2278 0.7186 0.357 0.7398 0.9368 -0.8454 -0.1804 -0.5962 1.1569 0.0077 -1.2054 0.4984 -0.8044 0.3826 -0.6385 1.1285 1.3477 1.2842 -0.2502 0.499 0.4456 1.3473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04359CBA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18411421695995328265 106641 1 18335708268977106465 10906281 52 18339655511077532766 1100329 8 18338238266380706273 11578080 2 17273682355155478194 12251169 10 18411421708643152009 12403814 3 17675920988933368285 12616971 3 17458624549666398428 12670543 26 10303816462394997361 13140716 1 18337392767708594352 13214271 11 18343298210644123262 14787075 74 18060415781746095761 14790565 3 18339085865139052805 15048467 5 18060701675927727304 15196674 1 18411418392928483999 16945 1 18337942381656270636 17980427 23 18261393420727939852 19141452 34 18413671322371036414 19591789 44 18050570642624099399 20028762 73 18272374217954740151 20510252 161 18198059179671743240 20645477 56 18409445877900645212 20681677 155 18410292523397337258 21236236 1 18342173414101023663 21267235 1 18337676437318654238 21501502 16 18265336298920228773 21637258 2 15068630421957094233 22224240 67 18411705362059585361 23402539 116 18343014497810116285 23557571 272 18272658995322639350 23558518 356 17900546983981998521 23559900 14 18342174445900652390 25147074 1 18190467249244366749 2748010 2 18267294516191453540 335352 9 18410856564499480596 34934 24 18409445882190324714 3545911 37 18411139113481531636 474229 33 18410013196078393081 5104073 3 18337944693213729442 59554788 170 18124885551118729983 59554788 62 17822282466775578982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 11.16 2.57 0.75 7.88 0.78 -0.01 -4.11 -2.94 -1.43 0.17 -0.34 -0.03 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 755.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 19 23 14 30 44 38 35 11 15 37 46 34 21 42 32 47 26 49 28 18 10 6 31 45 24 43 7 17 36 40 39 20 1 13 9 48 50 33 41 51 12 16 27 29 4 5 3 22 8 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 -0.15 12 0.09 13 -0.15 14 0.14 16 0.63 17 0.42 18 -0.29 19 -0.3 2 -0.57 22 0.15 25 0.15 3 -0.65 34 0.15 35 0.5 36 0.15 37 0.15 4 -0.57 5 0.09 6 0.06 7 -0.14 8 0.42 9 0.08 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 8 1 1 acceptor 1 15 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 6 5 7 9 10 12 13 rings 19 0 0 0 0 0 0 0 1 2