60258479 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 8 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 22 23 23 23 24 13 14 6 10 14 13 19 34 21 24 7 8 25 9 12 13 26 27 11 15 11 28 29 16 30 18 17 31 17 32 33 35 36 37 20 21 22 23 38 24 39 40 41 42 43 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 6 3 7 8 25 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 42 43 0.112 4.0139 2.4452 -1.0164 -3.7518 2.1422 1.5218 1.2202 0.9209 1.7411 0.9854 1.5036 0.0587 3.3865 0.2965 0.8865 0.2803 3.641 -2.2849 -3.2789 -2.5688 -4.5091 -3.0521 -4.6937 3.0966 1.7801 0.8627 1.8288 0.4633 1.9632 -0.1741 0.8737 -0.203 -0.8921 2.7355 3.9843 4.4251 -1.8789 -5.3092 -3.9486 -2.794 -2.2528 -5.635 2.4009 1.9124 0.7961 0.3492 2.2476 -0.1635 -1.4662 0.5013 -1.5378 0.6831 -0.3739 -2.5932 1.2211 1.8096 -2.72 -3.7716 -3.8333 2.8146 0.6296 -0.3387 1.8962 -0.0153 -1.7285 1.2801 -0.4074 1.2663 -0.2067 1.4906 -0.4077 -2.5553 -2.7886 -4.6394 -4.7503 -0.6014 3.3941 2.3106 3.5088 2.7269 -0.7426 -2.349 -1.7209 -2.2128 1.5832 0.7783 0.9411 -0.3719 0.9644 -0.6338 0.7265 0.2568 1.7617 -1.0083 -1.5639 -1.8867 1.091 1.1096 -0.1177 -1.4217 0.6714 -0.5814 -1.2175 0.4029 0.3154 -0.0818 -0.2463 0.8138 -0.7018 1.2122 2.3154 2.5189 -2.2799 -2.8369 2.0753 -2.3994 1.3242 -0.9058 1.3015 -1.4168 -2.1248 -0.8991 -0.0695 -0.3329 0.7054 1.8779 0.2467 -1.1483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039778AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.545 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18267008481342148242 10948715 1 18262520406892125352 11370993 70 18335137600703469375 12553582 1 17621618115514066379 12788726 201 17468763335048157526 13004483 165 16893425767805309258 13149001 5 17557428978961668336 15163728 17 17970373531530901164 15849732 13 18335411349888563560 16945 1 18052271600144844482 17492 54 18123469650973098367 18981168 100 16011038244761876273 20197701 30 18412259550000082602 20567600 347 18408604785817785763 20600515 1 16977861693802402416 21421861 104 17983309135681507521 22393880 68 18341336604316466229 23227448 37 17762342813673454516 23419403 2 17188645825294711872 23557571 272 16951433012379364785 23559900 14 18195518191188135699 238 59 18339652148345298411 3052486 1 17980461670826915755 404807 78 17825384352788133799 4280585 95 17835807387442185350 5845 1 11698131626417800394 6669772 16 17559940169530829432 70251023 43 17558288530887624295 81228 2 17118585416919636451 9709674 26 18265333911488397067 9981440 41 18334573581403496643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 6.89 4.16 1.53 6.62 3.27 -0.2 -5.7 -0.78 -2.27 -0.33 -0.79 0.07 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 91 33 22 89 9 30 50 19 27 49 73 26 58 82 17 52 57 92 79 40 84 47 77 16 62 12 80 5 6 86 36 54 85 78 65 29 83 8 60 23 67 24 75 39 59 61 25 44 72 35 55 3 11 63 88 51 90 53 87 70 2 37 38 68 21 74 76 66 81 64 48 46 34 71 56 43 15 7 69 4 13 18 45 20 14 28 10 31 41 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 -0.04 11 -0.18 12 -0.15 13 0.57 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.06 19 0.12 2 -0.57 20 -0.14 21 0.16 22 -0.15 23 0.14 24 0.16 28 0.15 29 0.15 3 -0.47 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 38 0.15 39 0.15 4 -0.55 43 0.15 5 -0.62 6 0.44 7 -0.14 8 0.06 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 3 6 7 9 10 11 rings 6 5 19 20 21 22 24 rings 6 7 9 12 15 16 17 rings 24 1 0 1 0 0 0 0 1 3