18771266 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 18 18 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 38 38 39 12 22 13 19 28 19 8 9 14 7 9 10 8 11 12 13 16 40 41 19 42 43 15 18 17 44 17 45 46 47 48 49 20 21 23 24 25 50 26 51 52 29 30 27 53 27 54 31 32 55 35 56 57 33 58 34 59 37 60 38 61 36 62 36 63 64 65 66 67 39 68 39 69 70 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 2.5987 -3.9894 2.981 1.3236 -1.0408 -1.1128 0.2457 0.2781 -1.8814 -1.6127 1.4121 1.3038 -3.3135 -1.3853 0.9737 -1.8101 -0.4139 -4.1279 1.8703 -3.9838 -5.049 3.4569 -3.0348 -4.7609 -5.8261 4.6028 -5.682 3.5255 -3.4281 -1.728 5.7683 4.5024 -2.5148 -0.8148 4.7417 -1.2082 6.8333 5.5676 6.7329 -2.5448 -0.9053 1.1676 2.2563 -2.4336 1.7017 -0.8756 -2.1575 -2.5547 -0.636 -5.1693 3.8375 2.9697 -4.6624 -6.5425 -6.2868 2.7719 3.8077 -4.4422 -1.4064 5.8578 3.5978 -2.8203 0.2029 5.1823 5.4983 4.4744 -0.4964 7.7404 5.4886 7.5615 1.0713 0.473 -2.8481 -1.6422 0.988 -1.2422 -0.844 0.5354 -0.101 -2.6325 -1.752 1.5306 -0.0243 2.3388 2.835 -3.26 3.2645 -0.5725 -2.0522 -0.1013 -1.5823 2.0094 0.9474 -0.6398 -2.1206 1.278 -1.6494 -3.2148 2.2846 0.6188 1.0401 0.8356 3.2931 1.6273 -4.0895 2.9643 0.36 0.1556 -0.0823 -2.7058 -3.2555 -2.7078 -1.3322 2.6076 3.6361 -3.2675 -4.293 -2.7043 4.3232 -1.962 2.7196 2.5841 -0.2855 -2.9075 -2.069 -3.7682 -2.3138 2.5582 -0.4185 1.3775 1.0097 4.3344 1.3712 -4.3913 -3.557 -4.9875 3.7494 0.1736 -0.1909 -0.6133 -1.3385 -2.2403 0.1537 1.211 -1.3522 -1.2538 -1.2655 -1.3262 -1.3075 -1.1948 -1.2207 -1.3659 -1.3173 -1.4149 -1.4253 -2.5761 -1.452 -0.1872 0.1961 1.1178 -0.4664 -0.7146 1.438 2.1435 0.5592 -0.0794 1.8641 1.4256 1.3844 1.799 -0.808 1.2397 1.6921 2.1067 1.2076 2.0533 -0.2173 1.8302 1.1017 -0.6319 -0.6334 -1.6983 -1.7767 -1.4465 -1.4904 -3.1466 -2.4756 -3.156 -1.5081 -1.4778 -1.4604 0.0871 3.167 0.3421 2.6627 1.997 1.9793 1.1029 1.855 -1.8372 1.8164 1.6485 2.3864 2.1618 0.6218 0.641 2.2906 -0.7849 2.8565 1.5611 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E6D4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.2707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17841441624461676981 11595378 159 17988645172647663288 12422481 6 18266180539451668296 13140716 1 18050854621603738861 13782708 43 16226043448220899272 14028597 1 18272661168359742048 14415361 192 18060139851308856193 14840074 17 18408887373380728652 14950920 106 18265612078834018202 19319366 153 18050297156608358319 20721686 56 18188474775915427398 22223350 30 17837490022183585099 23569914 2 14546749241745818554 3459 110 18265051328198673080 392239 28 17845942938902942353 460360 51 18192992626233275644 469060 322 18261115166644858644 56638632 33 18409165545849849283 9896288 288 18058183755487256545 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 774.14 13.39 4.25 2.54 12.8 1.28 -0.15 4.57 -6.2 0.76 -0.31 -1.44 -0.24 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1703.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 49 2 42 35 16 22 44 41 5 19 11 39 21 28 48 9 14 40 4 12 17 33 27 7 30 34 18 31 45 15 43 29 3 47 20 37 24 6 36 38 26 23 46 8 32 13 25 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.36 10 0.18 11 0.24 12 0.12 13 0.57 14 -0.18 15 -0.15 17 -0.15 18 0.09 19 0.66 2 -0.57 21 -0.15 22 0.42 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 44 0.15 45 0.15 49 0.15 5 0.33 50 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.18 70 0.15 8 -0.2 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 18 20 21 24 25 27 rings 6 23 29 30 33 34 36 rings 6 26 31 32 37 38 39 rings 6 5 8 12 14 15 17 rings 39 0 0 0 0 0 0 0 1 1