16187881 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 16 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18 20 21 21 22 22 23 23 24 25 25 25 10 18 11 19 7 9 11 19 20 38 20 22 8 13 10 14 15 26 27 12 12 28 16 29 17 30 31 32 33 17 34 35 19 36 37 21 24 39 23 25 24 40 41 42 43 44 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 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 -1.0628 -4.4997 2.0107 -3.1896 1.7857 2.9983 -2.1428 -1.4842 -3.8646 -1.879 -3.5965 -2.8726 -1.7696 -0.4891 -5.0699 -0.7722 -0.1352 0.2588 1.4498 2.8484 3.6502 4.0261 4.8953 4.6969 4.2076 -3.1766 -4.2257 -3.1898 -2.248 0.0334 -5.7849 -4.7826 -5.5841 -0.5034 0.6363 0.573 -0.0799 1.2223 3.5612 5.708 5.3575 5.1933 3.4515 4.1139 3.1081 0.4377 2.7907 -0.8176 1.1606 -0.8019 -0.8323 0.3705 -2.0671 1.6141 0.3558 1.5961 -2.0303 0.3262 -2.3084 -2.048 -0.8692 3.0214 2.3188 0.2681 0.5719 -1.6253 -1.4207 -0.2987 -2.8205 -2.9165 -1.9842 2.4963 -2.9816 1.2191 -1.4818 -2.4097 -3.2266 -2.9802 -0.8733 4.0391 2.5475 0.8924 1.4157 -2.1074 -0.105 -2.7981 -2.847 -3.7397 -0.4827 1.9617 -0.8592 0.4987 0.8175 1.3386 -0.4827 -0.824 0.8424 -0.1298 1.1284 0.7663 -1.1239 -1.8217 -0.0427 -2.0965 -2.4486 0.7423 0.1266 0.5384 -0.5409 1.0332 -0.0263 -0.8235 1.9082 0.8631 1.8757 1.2863 -0.9173 -2.1523 0.0269 -1.0939 0.258 -2.5842 -3.2129 0.9967 1.6685 1.6203 -1.2034 -0.2373 -1.6635 2.3838 2.6998 1.3212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F701E900000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5478 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 11725454 13 14117239403973961489 12422481 6 17769668498544227002 12553582 1 18341602755182297254 12633257 1 18341907259673292505 12839892 36 17703237307970835551 13103583 49 18342188734370454457 13140716 1 18272374169939667545 13533116 47 18192997251981969323 13726171 33 18055664787956181428 15403338 16 17969499308238832651 15537594 2 18335150773531644706 16110190 28 18202003244345482232 17349148 13 17774439524927500463 17357779 13 14057303951697518772 17492 54 11386654086936510041 17809404 112 17902748051937343602 1813 80 17822290244460445412 19319366 153 17975422630976073764 20291156 8 18408884027648918160 21033648 29 16702302317288073562 235170 7 15285360591904617842 23598288 3 18265884762217810582 465052 167 18338250331344364841 484985 159 17681816428674585506 57724786 102 13973682884249356530 6034566 193 10087067647884210915 6328613 192 10951755410187013434 6786 2 16161280817776415133 7097593 13 18127406976047077965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 9.62 3.6 1.88 4.13 1.4 -0.46 -6.95 4.28 -0.38 0.3 -0.11 -0.92 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.604 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 97 29 58 86 122 44 129 120 130 33 79 66 12 113 41 11 73 104 3 59 30 15 96 61 128 68 49 57 24 1 106 48 111 53 40 77 13 45 101 99 87 62 65 89 55 4 95 20 19 85 125 14 135 38 112 42 83 75 52 54 69 91 43 126 132 117 88 21 124 9 127 64 114 26 82 108 50 92 5 119 116 67 31 131 27 6 16 28 93 78 63 118 103 22 110 123 18 115 70 34 133 23 94 105 37 25 2 17 36 8 81 39 84 107 35 76 121 90 109 100 32 134 51 46 98 80 102 10 71 56 74 47 72 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.33 10 0.07 11 0.62 12 -0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.29 19 0.57 2 -0.57 20 0.43 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 5 -0.55 6 -0.62 7 0.12 8 0.03 9 0.3 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 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 7 8 10 11 12 rings 6 6 20 21 22 23 24 rings 6 7 8 13 14 16 17 rings 25 0 0 0 0 0 0 0 1 3