10400521 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 9 9 9 8 8 7 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 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 12 14 14 14 15 17 17 17 18 18 18 16 16 16 10 17 13 18 8 27 28 8 9 19 20 14 21 10 11 15 13 22 13 15 16 23 24 25 26 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 6 7 14 21 3 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 3.1643 3.7025 3.3729 -1.6923 1.8779 -4.7215 -2.7081 -3.5064 -1.2459 -0.8175 -0.3525 1.4463 1.0018 -3.9154 0.5366 2.8922 -1.1515 2.1166 -3.1679 -2.7622 -2.9124 -0.6946 -3.0414 -4.4549 -4.5658 0.9322 -4.4687 -5.2299 -0.7142 -1.9872 -0.452 3.1335 2.0123 1.4121 -1.8005 -0.1489 0.202 -2.0793 2.1209 1.5999 0.5288 0.8658 0.2548 -1.0353 1.3145 -0.2149 1.0781 -0.3818 -1.2716 -0.4867 -3.3667 2.8207 -0.3091 1.371 1.5138 2.3239 -0.8844 -1.0975 -0.1205 -2.2568 2.4706 1.8645 -3.4053 -4.0745 -3.6958 3.2216 2.1754 3.6541 0.4102 -0.8886 1.232 -0.2543 -0.42 0.0812 -0.8261 0.4465 -0.5679 -0.2945 -0.6104 -0.0976 -0.3739 1.2298 -0.058 0.1569 0.0353 0.7994 -1.3669 -1.5314 1.1028 -0.8233 1.6541 0.5997 2.0727 0.1604 -0.3847 0.924 1.0388 0.028 -0.7407 0.7736 1.6778 0.8778 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009EB30900000013 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18337950078353949950 12251169 10 18410572915725700009 12390115 104 17764879382772598152 12507560 14 18268987583799461090 12633257 1 18124000590804269120 13140716 1 18337385062568504720 13172582 1 18410007702393195927 13380535 21 18265619972930822380 13583140 156 16806143545521449501 13922767 16 18411981326050221685 14022347 108 18264215708015021834 14178342 30 18049150369922244240 14223421 5 17980198917585943291 14466204 15 18124026828401303369 14790565 3 18337967683604926572 15309172 13 18409729517720201551 15375462 189 18040709256184245786 15442244 35 18410572924368615975 16945 1 18409438181276864500 17804303 29 18409173203069077693 18186145 218 18272646831516438045 193761 8 18193273228709165214 19591789 44 18122065299414582150 20028762 73 18272372027363280703 20511035 2 18199744911343039220 20671657 1 18190473829203284189 21029758 27 18115313271944359932 21041028 32 17619345403494015307 21501502 16 18193271016922255516 21524375 3 18273495659315380749 21731228 192 18413111662863957555 22094290 62 18412545418206201545 23184049 59 18410572847153935763 2334 1 18048591813720009510 23402539 116 18200862968602773494 23419403 2 14865879145838236748 23558518 356 18117836839686887858 23559900 14 18413390939428965902 2748010 2 18192424393026935998 350125 39 18193843858090452831 7364860 26 18270961375081329476 74978 22 18340487862796443260 7832392 63 18339359764014167996 81228 2 17828196924431165239 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.89 6.7 2.86 0.94 2.7 1.02 0.13 -1.88 1.56 -0.15 0.26 0.08 -0.15 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 685.826 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 19 20 25 24 9 21 23 18 2 12 13 15 16 10 6 17 22 4 14 5 7 8 3 11 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.34 10 0.08 11 -0.15 12 -0.14 13 0.08 15 -0.15 16 1.16 17 0.28 18 0.28 2 -0.34 22 0.15 26 0.15 27 0.36 28 0.36 3 -0.34 4 -0.36 5 -0.36 6 -0.99 7 0.14 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 9 10 11 12 13 15 rings 18 1 0 1 0 0 0 0 1 1