70033504 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 9 9 9 8 7 7 7 6 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 25 25 26 24 24 24 17 10 11 34 12 20 17 19 39 9 10 27 28 12 13 29 30 13 31 32 14 33 15 16 17 35 36 18 37 20 38 21 22 40 23 24 25 41 26 42 26 43 44 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 4.6243 2.5195 3.097 -0.474 -1.0966 -4.4411 1.031 -2.3712 -2.3572 -1.2064 -0.8015 -3.1718 -1.6206 -2.6399 -1.2332 -3.4637 -0.1975 -4.7756 2.2279 -5.212 3.3866 2.2389 4.5566 3.404 3.4088 4.5677 -2.3243 -3.3242 -1.3827 -0.2656 0.2601 -0.9794 -1.5924 -0.3566 -1.0103 -1.1033 -3.0982 -5.4356 1.0888 -6.2265 1.3881 5.4714 3.4189 5.4784 -1.1496 -1.6322 0.1315 2.0693 -3.6217 -0.0043 0.7772 -2.3663 -1.1707 -3.3299 -2.4055 0.0127 -1.208 1.0375 1.0235 2.1145 1.365 2.1332 0.863 1.0593 0.2134 1.6092 0.3099 -0.593 1.7058 1.0561 -2.0391 -2.8959 -4.2617 -2.9084 -2.1504 -2.6189 -0.3508 -4.3053 0.0525 1.7582 2.9471 2.9625 0.2233 1.0259 2.1411 -0.1871 2.2863 1.1314 -1.6659 -1.4122 -2.5344 0.77 1.1199 0.4605 -0.4867 -0.5656 0.3611 -0.3073 1.882 -0.0046 1.4876 -0.7705 -1.2643 -1.0788 -0.1958 -0.6184 0.2636 0.1407 -0.1614 1.442 0.592 -1.4194 2.1955 1.7705 -1.6111 -0.4371 -0.8558 -0.6844 1.7781 2.9416 2.1553 1.276 -1.7222 -2.0701 -1.6737 -0.8458 -1.3374 0.5239 1.8418 0.2816 3.1136 2.3574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA06000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.6911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846502543309085032 107951 10 17531547394256098227 11112241 14 17488444425286095625 11370993 70 17774438403350653034 12156800 1 14421566656073585123 12166972 35 14692566589843460016 12236239 1 16443062777031893716 12422481 6 17242998065253204017 12592029 89 17749678368303650713 12596602 18 13686284791176056328 12633257 1 18263343919579417136 12788726 201 17462021047910531667 13402501 40 18342462521456126638 13544592 145 18343024367497210700 13583140 156 16916217935231905169 13617811 41 18113335276718418429 13726171 33 17752802209302559740 140371 6 18201439211649684336 14251757 17 18201718435983305907 14386348 63 18343585144360950876 15375358 24 18272362088122459892 16752209 62 18113335340567290659 17980427 23 17096357505870756976 19930381 70 17914907422169961015 20600515 1 18334285504878123652 20645477 70 17203603762163528412 20832881 197 17914338978536096965 21033648 29 18411698764526140449 23557571 272 18340485698322875874 23559900 14 18413394233062642628 23728640 28 18188202221411425331 3298306 158 18189330178633709829 338550 245 17822005359648726370 3411729 13 17898564273251107153 3729539 64 18124886650546585182 495365 180 17703781522849292682 508706 21 18339360876231817503 5265222 85 18261407654334071414 5364581 5 17905305675088356224 5385378 56 18191865618525986073 59755656 215 18334574617286978647 602551 16 18261383494763119040 7399639 24 17193741404512160361 9709674 26 18271803587543868468 9862522 239 17750771300041626669 9981440 41 16407834635416873337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.43 9.94 3.23 1.89 2.02 2.95 0.13 -4.52 0.16 -2.72 -0.57 2.3 0.2 2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 48 12 53 29 10 25 45 55 27 18 52 23 36 47 2 13 56 19 51 15 11 37 5 21 50 16 33 26 22 38 7 4 20 9 28 39 17 43 24 14 35 30 49 54 40 31 8 34 44 46 6 3 32 42 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.34 10 0.27 11 0.41 12 0.34 13 -0.29 14 -0.14 15 0.2 16 -0.15 17 0.57 18 -0.15 19 0.12 2 -0.34 20 0.16 21 -0.14 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 3 -0.34 33 0.15 34 0.36 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.9 6 -0.62 7 -0.55 8 0.14 9 -0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 6 19 21 22 23 25 26 rings 6 5 8 9 10 11 13 rings 6 6 12 14 16 18 20 rings 26 0 0 0 0 0 0 0 1 5