40436052 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 21 22 22 22 23 23 23 8 19 17 23 11 18 6 11 30 15 33 8 10 11 12 13 15 18 14 24 16 25 17 26 16 28 27 29 20 21 22 31 32 21 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 13 18 15 6 27 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 35 36 37 38 39 40 41 -3.9545 5.2822 -1.3875 3.5346 -0.6957 0.6036 -3.0085 -4.1134 2.9193 -3.1923 -1.6264 -5.4021 3.4304 -4.4811 1.6211 -5.586 4.7363 3.8752 -4.5448 5.6807 5.3042 -3.7133 4.718 -2.3571 -6.2725 2.748 1.278 -4.6246 -6.5893 -0.8838 -5.5616 -4.5937 0.7654 6.726 6.0221 -2.6893 -3.6463 -4.1457 5.3241 3.6986 4.7357 1.5412 2.144 0.8618 -2.9317 -0.6438 -0.1949 -0.5862 0.2291 -0.7006 -1.927 -0.0466 -0.2965 0.6307 -2.4525 -1.0115 -1.6373 0.9031 -1.7786 2.5054 -0.1164 -1.3757 3.77 3.1142 -2.5999 0.3235 1.4111 -2.0218 -3.498 -2.0474 -1.3552 2.7202 2.1307 0.7747 0.1627 -2.1305 3.565 4.1643 4.5377 4.0225 3.3758 2.7887 -0.6393 0.4933 -0.9458 -0.5208 0.6731 0.6147 -0.0613 -0.3064 0.1358 0.2766 -0.154 -0.2134 0.393 0.3697 0.2548 0.1246 0.2623 -0.2814 0.2298 -0.1382 -0.3978 0.2007 -0.3699 0.449 -0.4102 0.7108 0.0482 0.6264 0.1936 1.3708 -0.1165 1.2599 0.8545 -0.2275 -0.6974 0.5302 -0.8187 0.8484 -0.2953 -0.0677 -1.4168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269015400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.5889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410291436491192106 10835480 77 18410567392609078837 11287383 113 18410011065621860946 11405975 8 18336825278000959274 12107183 9 17759516677631061467 12730499 353 18339928216353750922 13073987 5 18335981986794604331 14341114 176 18410015450825369249 14528608 73 18409731802716662646 14933364 13 18412266133773432337 15183329 4 18340486664437277232 15961568 22 17895193376452984228 17844677 252 18411424998672262944 20645477 70 18131637759942877806 21065198 57 18339360764625672366 21236236 1 18412262805764634529 21315763 129 18409728456952813840 23559900 14 18268988696565522258 239999 70 18343024385368845654 245318 6 16954517310031598548 3004659 81 18409729543748786650 34797466 226 18059303148713304852 4073 2 18187089464046830370 4214541 1 18410573951145166643 4325135 7 18338797930857888238 497634 4 18335701624789228493 5104073 3 18261109638710206402 5283173 99 18410855421484116457 77779 3 18411136913661963818 90127 26 18335147466048280194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 16.44 3.53 0.74 5.02 2.75 -0.01 1.43 -0.52 -1.24 -0.01 0.01 0.02 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.852 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 33 34 29 19 43 25 21 16 20 38 22 42 35 17 37 40 24 27 44 26 31 14 28 5 41 23 39 30 9 15 13 12 11 32 8 36 1 7 18 10 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 -0.05 16 -0.15 17 0.08 18 0.54 19 0.28 2 -0.36 20 -0.15 21 -0.14 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 33 0.4 34 0.15 35 0.15 4 -0.57 5 -0.41 6 -0.52 7 0.09 8 0.08 9 0.01 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 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 8 10 12 14 16 rings 6 9 13 17 18 20 21 rings 23 0 0 0 1 0 1 0 1 12