32065530 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 1 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 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 26 26 26 20 25 12 6 12 30 8 10 31 8 11 7 8 27 9 28 29 13 14 11 15 17 16 21 32 22 33 18 34 20 23 19 35 19 36 37 26 24 38 24 39 25 40 41 42 43 44 45 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 3 8 7 27 2 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 5.4386 2.7484 1.1551 -2.238 -1.6203 0.031 0.0874 -1.2575 -0.2537 -3.3045 -2.8944 2.4233 -1.5769 0.754 -4.5547 3.4483 -3.7707 -5.4141 -5.0311 4.7761 -1.8925 0.4387 3.2846 -0.8845 4.524 5.5835 0.2321 1.0754 -0.6213 0.972 -2.1898 -2.3723 1.7899 -4.8497 -3.4825 -6.3989 -5.7211 -2.9228 1.2235 2.3881 -1.13 4.9006 5.56 6.6302 5.2034 1.1743 0.938 0.4215 1.2889 0.4621 0.2995 -1.136 0.6674 -2.2063 1.4986 0.9739 0.7337 -2.6176 -2.7835 2.0843 0.8467 1.028 2.1299 1.6118 1.149 -3.6063 -3.7721 0.6751 -4.1835 0.8849 1.4377 0.9958 -1.3405 -1.2023 0.2461 1.5472 -2.18 -2.4765 2.4857 0.6279 2.5772 1.6617 -3.9268 -4.222 0.4298 -4.9534 0.8662 0.5927 1.6265 2.3237 -1.2691 1.9589 0.3581 1.3928 -0.5756 1.2866 1.8892 0.6707 0.8799 0.5568 -0.6657 0.7922 0.7202 0.1076 0.759 -0.2772 -1.7628 -0.3437 -1.5831 -0.0827 -0.212 -0.8246 -1.6725 -0.9843 -2.2313 1.1125 2.1122 2.3219 2.7258 -0.6245 2.3696 1.3176 0.2241 1.7218 -2.7296 -0.233 -2.4216 -0.3359 -1.4254 -2.2236 -1.71 -3.2435 1.8077 0.8525 1.6303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E947FA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.8026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18115607996927262637 105312 117 18408608071298721748 107951 10 18272937120019241751 11621639 307 16808438355618011364 12160290 23 18191858136038634115 12788726 201 17902796597726213558 12895837 130 17680168531892160924 13149001 5 18199744915485584528 13257819 37 18336272318368419231 133893 2 17901679162988532184 13681431 1 17545031611469206211 14251757 17 16845568750995655895 14713325 29 18189906485714629203 15439362 3 18193555571517195886 15775530 1 17340950566705985441 16752209 62 18192704760023890698 17980427 23 13767938905589863955 21285901 2 17698167596656148142 21304303 94 18059852801648912383 21344244 181 17775287192305266079 2255824 54 17981314596098830195 22620623 9 18198623435142098655 22907989 373 18121789584057015943 23559900 14 17765980715803000467 26353 1 17329429956905437495 27425 322 18273209824573156413 3027735 51 18199475531026727174 3552219 110 14422674088011093922 3729539 64 18050871930670497702 38695281 34 18336543824678374685 4015057 19 16988849418953441608 4409770 3 18197209454752039255 46194498 28 17901377897657369101 59755656 520 18410853256862777596 6669772 16 18115027398958633170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 10.9 4.27 1.86 4.71 7.19 0.29 -13.09 3.71 -2.69 0.84 0.85 -0.48 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.259 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 49 43 3 45 10 61 62 17 52 31 19 27 63 40 42 29 5 41 60 38 53 54 32 7 59 25 51 46 30 44 16 12 23 57 55 21 34 28 22 9 35 50 18 4 13 11 1 24 33 26 56 37 48 47 39 36 20 6 58 15 8 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 -0.15 11 0.23 12 0.72 13 -0.15 14 -0.15 15 -0.15 16 -0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.04 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.18 3 -0.73 30 0.37 31 0.27 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 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 7 0.14 8 0.01 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 1 16 20 23 25 rings 5 4 5 8 10 11 rings 6 10 11 15 17 18 19 rings 6 9 13 14 21 22 24 rings 26 1 1 0 0 0 0 0 1 2