68843855 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 46 47 48 8 8 8 8 8 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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 22 23 23 24 24 25 25 28 29 29 29 30 30 30 13 22 21 26 30 27 29 26 15 26 39 27 28 9 10 16 11 14 13 18 12 31 17 21 19 15 32 17 20 33 34 22 35 20 36 37 23 38 24 25 27 40 28 41 42 43 44 45 46 47 48 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 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 46 47 48 -3.6744 0.9872 5.9485 -2.5744 4.7678 3.8398 -2.9965 -0.4825 0.4054 -1.7056 -0.0242 0.8342 -2.5432 1.693 2.5513 -0.1587 2.1219 -2.3789 -2.2489 -1.028 0.387 -3.5651 -0.792 -1.1246 -1.5604 4.8353 -2.2263 -2.6426 -3.7135 7.0682 -1.0213 2.0325 0.7782 2.7395 -2.0473 -2.9281 -0.7509 -4.396 4.0868 -0.5458 -1.3377 -3.2745 -3.5552 -4.6148 -3.8593 7.8768 6.7999 7.4122 3.5051 -2.4928 0.2979 -3.2441 -1.4057 0.7272 -4.1157 2.732 1.5952 2.654 0.3803 -0.719 3.7646 1.7106 0.6111 3.9241 -0.6037 1.6663 4.9625 5.0178 -1.986 2.2325 -2.7271 -2.6225 -3.5253 -0.2433 -3.3303 -4.1929 -3.9907 -0.582 0.2866 2.6543 4.0146 -1.4911 0.6653 5.8065 5.9293 1.879 1.6411 -2.0194 -3.6301 -4.8271 -5.0639 -3.6518 -3.8187 -0.0216 -1.4264 -0.932 -0.9647 2.5057 -1.2582 -2.1159 -0.292 -0.5917 -0.0074 0.4335 0.4441 -0.2554 0.9782 0.9889 -0.2504 -0.0795 -0.069 1.0958 0.4653 -1.0217 0.3985 1.0775 1.5464 -1.4276 1.0055 -0.3406 1.8457 -0.6722 -0.7933 1.2952 -2.5278 -1.413 1.4046 -0.5026 1.6423 0.4995 -1.2585 0.3797 1.6014 -2.0204 -0.964 -1.0324 2.9021 1.9081 -2.3772 -2.0061 -3.5983 -1.8897 -2.0549 -0.4351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A794F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17417242281485858418 11991303 11 18189353276999561206 12788726 201 18407757040951897562 13134695 92 17834685164010952094 13165053 182 17387986506359654988 13690498 29 18125754338073867742 14251757 5 18410857663599411262 14556957 393 17973469834311688788 14790565 3 17832147126233589720 15775530 1 18130498730489667640 15840311 113 17325770774790688355 16993438 75 18342182141891521982 17539 30 18412832399773908948 20587220 17 16977059085070569833 21344244 181 17842285765412589662 23536364 44 18189323731482246910 23929065 36 18339067281801273296 38695281 34 17904203629223087376 437795 70 18271515490276721023 4409770 3 18335996293372547072 5080951 261 18201445766233305970 5081480 168 17546464722139597855 59025328 239 17627497573470576614 5969126 39 18268998751552902180 70251023 43 17911227644409277191 9982175 49 17612575736303757298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 8.67 8.41 1.88 20.2 1.42 -0.18 -1.73 -7.02 -13.47 1.04 -0.87 -2.09 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 76 71 32 108 89 12 57 102 94 110 100 52 48 17 117 119 79 103 21 63 99 66 18 10 85 41 14 67 104 84 46 39 7 64 88 90 49 4 81 105 53 22 51 30 47 16 109 70 26 93 27 75 59 35 107 25 55 19 73 3 5 43 61 50 42 54 101 98 115 56 45 113 74 11 86 83 118 78 31 44 72 114 20 106 58 8 68 2 33 9 77 6 36 87 40 96 82 23 29 37 60 69 91 111 15 24 80 95 38 62 92 28 13 116 65 34 97 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 11 -0.15 12 0.09 13 0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.4 22 -0.01 23 0.09 24 -0.15 25 -0.15 26 0.78 27 0.39 28 0.16 29 0.28 3 -0.43 30 0.28 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 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 -0.62 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 5 acceptor 1 6 donor 5 1 10 13 18 22 rings 6 7 23 24 25 27 28 rings 6 8 10 13 16 19 20 rings 6 9 11 12 14 15 17 rings 30 0 0 0 0 0 0 0 1 2