3238591 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 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 14 14 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 23 23 23 10 11 13 15 12 22 20 21 20 11 13 24 9 11 13 14 10 12 16 17 15 19 20 18 25 18 26 27 28 29 30 23 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 2 1 2 1 1 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 -2.8954 2.3251 -3.3708 5.208 5.3606 -0.3204 -1.9176 1.011 -3.2986 -4.0106 -1.5973 -4.0195 0.894 2.3572 3.2224 -5.4143 -5.4171 -6.1035 2.7409 4.6468 6.6375 -3.0811 7.0428 -0.2422 -5.9569 -5.9769 -7.1903 3.3302 3.3106 1.8511 7.0412 7.0208 -2.4292 -2.5618 -4.0048 8.1313 6.6283 6.6483 -2.4505 -2.0729 2.4725 0.6056 -1.6757 -1.8036 -0.0705 0.1452 0.0596 -1.1406 -1.3392 1.2692 -1.1486 0.4548 -0.6151 -1.1725 1.2449 0.0388 1.8777 -0.6542 0.6934 3.1338 2.1479 -2.8164 -2.1104 2.1735 0.0362 2.0616 2.2008 2.5142 0.1305 0.2694 2.5163 4.0687 3.3697 2.2523 2.7263 2.5897 -0.106 -0.1303 0.2833 0.0479 -0.1316 -0.0811 0.0708 0.0579 0.0947 0.0079 -0.0319 0.1966 -0.0424 0.0678 -0.0254 0.0191 0.2084 0.1207 0.1748 -0.0439 0.0384 -0.9428 0.1471 -0.1614 -0.049 0.2872 0.1312 1.0786 -0.7021 0.2343 0.8869 -0.896 -1.569 -0.7149 -1.4808 0.1427 -0.6852 1.0681 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00316ABF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.6268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260548952636962408 10087517 78 18335135414554923580 10595046 47 18412261727153304531 10730089 173 18412827997100231649 11595378 159 17531516590723958993 12107183 9 17613992993716836595 12236239 1 18334574637680919610 12403259 415 17917422163927931216 12596602 18 17458341935790001761 13073987 5 18334857204001219266 13402501 40 18413669114921720873 13785724 45 17834956370233444426 14251764 18 18261107496154534218 14341114 176 18409735044947420647 14790565 3 18337112362911807564 14933364 13 18413392042534025002 15183329 4 18412266099693593618 15196674 1 18411700959158995802 15419008 145 18187912947449805936 15961568 22 18408325483920720189 17844677 252 18411426077041435110 18336668 15 18040437715620391605 18608769 82 18338520858418211803 19611394 137 17825682307168614675 20281389 69 18334856108942541272 20645477 56 18342175562043620523 21033648 29 17916853747087784218 21150785 3 12031789197919034178 21236236 1 18411135818556014789 21267235 1 18411145740294705691 21279426 13 18268431235685540742 21315763 28 18410291420065638498 21315764 268 18409162203953738364 221357 26 18343017779202111857 23402539 116 18413384346269440871 23559900 14 18342450491221205545 3004659 81 18336831901621478526 34797466 226 17775294880443846870 350125 39 18411699898038401089 351380 180 18411138035007000827 3545911 37 18343022194149086251 4073 2 18114748243564910362 4214541 1 18411982434209501043 4340502 62 16515677871637925986 5104073 3 18261958448828587714 59682541 35 18262529182206754603 59755656 215 18342179951294468926 59755656 520 17385439951240267691 6328613 192 18336269045914582340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.48 17.05 2.88 0.66 15.01 1.13 -0.04 6.12 0.79 -1.01 -0.37 -0.16 0.12 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 82 83 27 79 32 8 77 65 55 50 53 33 37 39 23 46 51 70 69 63 7 66 40 24 56 84 2 16 60 76 75 81 49 45 6 68 22 21 52 64 9 86 57 47 74 41 71 17 73 15 19 25 61 14 59 30 85 36 12 67 72 10 87 44 80 43 5 28 20 48 18 13 26 38 34 78 29 11 35 54 3 4 42 58 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.04 11 0.46 12 0.08 13 0.46 14 0.05 15 -0.05 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 0.81 21 0.28 22 0.28 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.36 4 -0.43 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 0.23 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 8 1 3 acceptor 1 5 acceptor 1 6 donor 3 6 7 11 cation 3 6 8 13 cation 5 1 7 9 10 11 rings 5 2 8 13 14 15 rings 6 9 10 12 16 17 18 rings 23 0 0 0 0 0 0 0 1 4