25035875 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 22 23 23 24 25 26 26 27 27 28 4 5 8 15 25 28 16 18 9 10 14 22 39 11 29 30 12 31 32 13 33 34 13 35 36 37 38 15 16 18 17 19 20 19 21 23 40 24 41 25 42 43 24 44 45 26 27 46 28 47 48 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 45 46 47 48 -0.5092 -4.7517 3.4625 -0.2706 -0.193 -1.4195 2.2393 -2.1708 2.5785 2.57 4.0687 4.0598 4.4791 1.5751 0.3484 2.34 1.7233 -0.2993 0.4503 2.4274 -0.123 -2.73 1.8547 0.581 -4.1973 -5.2283 -6.4901 -6.3755 1.9892 2.3252 2.346 2.0036 4.302 4.663 4.6419 4.2933 4.0092 5.5634 -2.5183 3.4223 -1.1151 -2.5957 -2.169 2.4025 0.1359 -5.0891 -7.434 -7.1676 1.5862 -0.4716 -0.8628 1.8478 2.6074 -1.2611 1.4489 1.183 1.8894 2.3941 2.2146 2.7283 3.2177 0.2814 0.146 -0.9452 -2.2673 -1.1696 -2.3763 -3.4238 -3.6391 1.1976 -4.6808 -4.7884 0.873 1.5292 0.92 -0.1785 2.7809 1.1297 1.9789 3.3248 2.6212 1.3014 1.8339 3.4911 4.1875 3.3721 0.4137 -3.3676 -3.7485 2.1947 0.4852 -5.576 -5.7673 2.4052 1.2698 -0.8229 1.0077 -1.4783 -0.8435 2.4163 0.0245 1.2824 -0.2056 0.81 -1.5597 0.8623 -1.643 0.8186 -0.5664 0.0352 0.5676 -0.354 -0.1416 0.7942 0.4118 -0.5011 0.6073 -0.5561 -0.3053 0.248 -0.5744 0.0611 -0.1972 -1.0205 -1.8073 -2.309 1.8516 0.7497 -2.6335 -1.526 1.0745 1.5696 -0.7703 -0.5949 1.3977 -0.9348 1.0372 -0.9909 -1.1718 -0.5848 0.3999 0.6818 0.2003 -1.375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E046300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762055441263612611 10675989 125 18411703157939827305 10693767 8 18057331578663785110 10721379 63 18269000786491888941 10930396 42 18120349018943495226 11045515 52 17541666010671245821 12293681 160 17988087801973207256 12597179 24 18188211004487475291 12730499 353 18336273400842193211 12788726 201 17203337680708244457 13004483 165 16823058114511967064 13009979 54 17483675607170315099 13140716 1 18267889275115936922 13533116 47 18271509941927521159 1361 2 18335702775714032189 13692114 37 17980462779366009707 13911987 19 18263940992953540069 14068700 675 18128251178092558834 14415360 78 17912095150757337689 14863182 85 18339909464009331640 16993438 75 18045221802482396675 19319366 153 18341885312374871567 20028762 73 18271519815219019398 20642791 105 18048879899094474272 20775438 99 18271231807412864367 21344244 246 18338803304120821806 22149856 69 18263102006527418265 22182313 1 18191047757039749266 23522609 53 17988659450364459625 23559900 14 18338513028318141811 238 59 18262529086704701418 4340502 62 18410852204685889557 4409770 3 17977668941578545522 46194498 28 18114740422444619557 484989 97 18337967790878589562 57527585 21 16124194673019240424 5912855 24 18271818895931184921 59755656 520 18264479758240912948 6669772 16 18341612646338986222 6898599 12 17685787113355912628 70251023 43 18120940503878311049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 10.59 5.66 1.38 19.73 7.49 0.1 -8.48 -4.54 -7.12 0.18 -0.16 -0.73 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.871 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 117 28 84 50 114 58 61 105 109 87 88 45 13 108 74 14 118 104 82 10 119 116 55 113 9 72 81 96 3 78 71 65 22 75 95 4 38 115 101 79 5 102 97 64 41 54 91 17 34 43 6 107 77 85 2 67 57 66 18 92 21 86 76 26 52 16 89 7 73 98 111 112 36 106 46 40 100 37 47 30 25 56 49 12 11 31 29 53 68 110 70 93 8 27 99 44 51 42 23 83 33 63 90 80 35 103 59 62 94 32 69 48 15 60 24 20 19 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.37 14 0.11 16 0.47 17 0.09 18 0.47 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.11 3 -0.57 39 0.42 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.57 7 -0.84 8 -0.91 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 25 26 27 28 rings 6 14 15 16 17 18 19 rings 6 17 19 20 21 23 24 rings 6 7 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 1