69230030 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 45 8 8 7 7 7 6 6 6 6 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 20 20 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 18 27 19 28 9 15 10 17 21 24 7 8 11 9 13 15 17 16 11 12 29 14 21 18 30 20 22 32 19 31 33 19 23 24 34 25 35 26 36 37 26 38 39 40 41 42 43 44 45 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 39 40 41 42 43 44 45 -3.8715 -5.9757 -3.0165 1.7598 4.3471 -0.7771 -2.0858 -0.639 -3.17 1.6197 0.4075 2.8457 -2.3608 3.6658 -1.7775 -4.4521 0.6279 -3.654 -4.7025 4.8443 3.2275 3.3489 5.6809 5.126 4.1876 5.351 -3.7931 -6.7642 0.3903 -1.5617 -5.2875 -1.7297 0.7702 2.6296 2.4534 6.593 6.0175 3.9325 6.0019 -2.7908 -4.5413 -3.995 -7.7488 -6.303 -6.8915 -2.7617 -1.1012 2.5502 2.304 -0.2803 1.0063 0.4216 2.3671 1.2528 1.0007 0.3214 0.3249 -0.9353 -0.3183 3.0791 0.7139 2.9564 -1.4513 -0.6238 -0.9504 0.314 -0.3519 -1.6011 -0.8959 -1.0017 -1.6248 -3.694 -1.0208 -0.7323 -1.6127 1.3522 4.1331 4.0056 0.7977 0.1214 -2.0926 -1.3622 -1.021 -2.1295 -3.6876 -3.4629 -4.6928 -1.4455 -1.5963 0.0225 -0.5352 0.1979 0.6788 -0.0963 -2.5562 -0.0453 0.0022 0.2779 0.374 -0.4048 -0.3952 -0.759 -0.2995 0.1752 0.6278 0.4289 0.2378 -0.237 0.1283 -0.2719 -2.0919 1.5431 0.65 -1.6384 2.4505 2.0049 0.542 -0.9884 -0.6584 -0.5908 0.7156 0.887 0.4819 -2.8598 1.9381 0.3191 -2.0489 3.5061 2.7129 0.982 1.3067 0.1456 -0.7744 -1.7972 -1.294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04205DCE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.9656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 13969986441492955638 10622 236 17315618622409225618 10928967 22 18262244429263265755 11370993 144 16343427189533221040 11545043 162 17703513173440377080 11796584 16 18334017228314457559 12236239 1 17968383342876019564 12342043 65 17059512720535729164 12422481 6 17275109457187903119 12553582 1 18411986857936028255 12788726 201 18335148556969966873 13140716 1 18271810163545435393 13782708 43 17274824593366061902 13911987 19 15505234377924077230 14178342 30 18198904708466180592 14480069 147 17385735719926006155 14508693 111 18261386802030661098 14705955 166 17203325551097699731 14747281 78 14058104331965071611 15001296 14 18260826059167995106 15183329 4 16732976493096135967 15188451 53 18337378362519847250 15250474 111 18260830380095271690 15320294 125 18115579349131654402 17138139 8 17968659444701340234 17349148 13 18114466669412970218 17492 89 18124034800219144575 17857418 61 18334573546806497635 1813 80 18260267455816767284 18222031 100 18273218616228097821 18681886 176 18342472430700111500 20028762 73 18273210915373446007 20511986 3 17967529035231615804 21033648 29 16916779626802100368 21065201 7 18129105520207457996 21315763 87 16702302377681418431 22061861 79 15647054845934791506 23366157 5 18118406378226253421 23522609 53 17971507072338057261 23557571 272 17988084391927065336 23559900 14 18268710683432529457 23569914 152 14421462138260902811 25222932 49 17978510068111334254 3004659 81 18334581252019778350 312425 54 16702308944892232799 335352 9 18341337734700337093 3383291 50 18272931661744334975 3411729 13 18127967714915703816 3882209 13 17052984069113847863 4098825 35 16371001863669457389 463206 1 18187643630396570675 50009960 94 17976511108337474963 5104073 3 18201448033923161553 559249 180 18261386699014242145 59682541 52 15936402325678699507 602551 16 18271526390966429888 613672 6 18272087231764225335 6823239 73 18059866064818891772 7970288 3 18409165485324888626 86090 222 16701203922504815438 8863177 126 17899430950253897499 960060 61 17313105267444590958 9658208 31 17269212565559076000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 14.6 3.22 1.67 3.04 0.27 0.18 -11.08 0.24 3.5 -0.85 -3.5 -0.5 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1250.941 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 6 7 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.31 11 -0.15 13 -0.15 15 0.16 16 -0.15 17 0.16 18 0.08 19 0.08 2 -0.36 21 0.16 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 20 22 23 25 26 rings 6 3 6 7 8 9 15 rings 6 4 6 8 10 11 17 rings 6 5 12 14 20 21 24 rings 6 7 9 13 16 18 19 rings 28 0 0 0 0 0 0 0 1 1