52896475 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 16 16 8 8 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 18 20 20 21 22 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 18 19 15 22 14 17 19 23 10 14 19 11 17 35 13 23 39 11 31 32 33 34 16 17 20 15 16 18 21 36 24 21 37 38 23 40 41 25 42 26 27 28 43 29 44 30 45 30 46 47 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 18 1 14 24 42 25 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 46 47 4.3468 -5.0067 1.5426 1.6605 5.364 -5.4743 3.4351 1.1688 -3.5218 3.2953 2.5121 -0.5752 -2.7363 2.5269 -3.274 -1.3898 0.8254 2.9278 4.4753 -1.1052 -2.4519 -5.3142 -4.8036 2.2563 1.038 1.1429 -0.2187 -0.0092 -1.3707 -1.266 4.2923 2.7906 2.4277 3.0201 0.4505 -0.9955 -0.4904 -2.8493 -3.1117 -4.8364 -6.3935 2.5959 2.1157 -0.3164 0.0723 -2.3493 -2.1632 -0.441 1.24 -0.7704 2.2647 1.5867 -0.3611 0.566 2.3865 0.4962 1.4105 2.6761 1.9372 1.0774 -0.4601 1.4424 1.3397 2.1971 -1.1457 0.7484 2.2904 2.0522 -0.1852 0.0113 -2.1739 -2.7857 -3.8285 -2.3213 -4.4072 -2.8999 -3.943 1.6839 0.8459 3.2912 3.2694 2.3814 1.0286 2.7661 2.3556 0.4499 -1.0742 -0.3623 -2.6384 -4.2009 -1.5077 -5.2189 -2.5365 -4.3926 -1.4007 -1.3471 1.1731 -1.0663 -0.0751 2.0735 0.7948 1.1964 1.2548 1.9507 1.6447 -0.4399 0.2405 0.5165 -0.9992 0.5213 -0.1471 -0.7358 -0.1111 -1.6782 -1.9552 -0.2962 1.1079 -1.2566 -0.6935 0.2269 -1.0813 0.7595 -0.5488 0.3716 2.3141 2.7434 2.5465 0.8763 1.9123 1.4855 -2.4379 -2.9211 2.1839 -0.7214 -0.2606 -2.1803 0.5388 -1.7961 1.4764 -0.849 0.7868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032722DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18338523035892537035 11014199 57 17398672788291798578 114674 6 18339920411701737835 11488393 25 18126008165349905694 11578080 2 17700411662035288264 12035758 1 18272640248069811778 12156800 1 17905920280295908990 12422481 6 18195534915516740202 12596602 18 17060048294563037133 13402501 40 18410579478441217399 13561361 72 18192436492245870675 1361 2 18336535067577655373 13726171 33 18051421961679030808 17138139 8 17269433872960572375 20511986 3 14923943491897529725 20764821 26 18338501032342452926 21033648 29 18340469123881511689 21197605 99 18055914535982823679 23559900 14 17684359564730543871 238 59 18123743154284831190 3052486 1 18263084473579599166 3298306 158 18337659820432687781 3737641 26 18126298449261458845 392239 28 18341334379476342839 469060 322 18042388262217137127 508706 21 18337952427717183967 5282274 181 18268712877553948505 6669772 16 18341884179010043594 86090 222 18410583889821270475 9795274 37 17760646962562291162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.66 9.73 4.91 1.76 6.23 5.63 0.18 -3.96 0.69 -1.49 0.29 0.49 -0.73 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 101 76 86 52 129 132 79 25 134 22 80 2 27 121 37 104 97 115 140 120 77 83 30 26 60 111 91 135 71 41 138 18 119 5 96 85 82 90 14 15 87 95 23 118 110 51 81 105 74 137 13 78 44 3 32 11 16 93 106 40 84 34 50 38 127 19 89 6 47 69 124 130 67 128 46 88 24 8 9 136 92 53 112 66 126 133 143 144 49 56 68 45 31 4 73 94 72 39 125 131 59 61 141 100 29 62 117 123 57 102 139 20 63 12 7 33 28 142 65 54 64 58 107 17 98 55 114 108 122 42 103 48 70 75 113 21 116 10 109 43 99 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.24 10 0.3 11 0.3 12 0.09 13 0.12 14 0.62 15 0.1 16 -0.15 17 0.54 18 0.12 19 0.77 2 -0.33 20 -0.15 21 -0.15 22 0.29 23 0.57 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.73 9 -0.55 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 9 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 1 7 14 18 19 rings 6 12 13 15 16 20 21 rings 6 2 9 13 15 22 23 rings 6 25 26 27 28 29 30 rings 30 0 0 0 1 1 0 0 1 6