44129622 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 17 18 18 19 20 20 21 13 14 12 35 12 9 10 11 17 21 40 7 8 12 22 9 23 24 10 25 26 27 28 29 30 13 31 32 33 34 16 18 16 17 20 36 19 19 37 38 21 39 41 1 1 1 1 2 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 1 1 2 1 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 -1.3688 7.2563 5.9278 2.1494 -6.2076 4.9887 3.9411 4.3443 2.7415 3.1305 0.9726 6.0758 -0.2489 -2.5982 -4.0938 -2.8273 -5.0833 -3.6045 -4.8685 -4.6636 -5.9638 5.4266 3.5882 4.3869 5.0754 4.0371 3.0578 2.0132 2.6763 3.4575 1.1336 0.7378 -0.4004 -0.1081 7.982 -2.0732 -3.4106 -5.6513 -4.1759 -7.0857 -6.736 -1.5152 0.3607 2.2081 -0.6616 0.7841 0.0122 0.6454 -0.4547 -0.2834 -1.3458 -1.5059 0.9967 -0.6572 -0.9979 0.8992 0.3751 0.0279 -1.8437 -1.3467 2.2029 2.0997 -0.845 1.598 0.8818 -1.0052 0.4114 -1.1728 0.248 -1.5943 -2.2881 -2.2689 -2.0693 0.0395 -0.0875 0.9894 1.055 -2.9084 -2.0059 3.1186 0.42 2.8446 0.6354 -0.3761 -0.2417 -0.0583 -0.5649 0.1233 1.0369 -1.1808 1.2323 -0.9119 0.1465 -0.1783 0.4615 0.3198 0.1389 0.4654 -0.3217 -0.1422 -0.4726 0.1632 -0.2748 0.6517 0.6193 2.011 -1.7855 -1.7826 1.7935 1.8542 -1.8789 -0.4526 0.9196 -0.7675 -0.3743 1.3861 -0.5768 0.8484 -0.2502 -0.8323 0.4681 -0.908 -0.4056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A15D5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.893 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18261108565258883181 10411042 1 17905046208020019499 10595046 47 18410851053951236667 10730089 173 18411699876732272249 10763959 59 18341895229739376232 11089746 13 18113899390301234988 11719270 70 17775001251021737102 117890 112 18333450950072195654 12236239 1 17894625954863250050 12403259 415 17988637549086079003 12596602 18 17240199928588365001 12616971 3 14418140642434891538 13073987 5 18186240628027127347 13167372 99 18334293163347449224 13288520 33 10447927270184446747 13631057 29 17386852888797702483 13668630 136 14333406765886581381 13685833 64 9079115562078056822 14251764 30 9223232936013022998 14251764 75 17764876788944797393 14528608 73 18272366481694460738 14556957 393 16200165316906880768 14933364 13 18411703187893432146 15183329 4 17988645164168368826 15188451 53 8646480804901976249 15348495 7 12396310273946217629 15475509 35 9943538354436940796 15716309 27 9079112263084354467 15778101 99 18409169904961611659 15961568 22 18408042892373968260 17780758 139 10881395435678608711 18222031 100 13398626134837098826 18335252 98 18411705405088983459 18608769 82 18337678628538231995 19427546 20 18409161143924965575 20281389 69 18040714732172556845 20567600 247 12175632754587635588 21033648 29 18200584904051486330 21150785 3 17704349983424992687 22061861 79 16845294925419034934 221357 26 17346877832069865680 22289505 5 18131351904246724536 23081809 10 18187074066335788586 23559900 14 18131625703763573121 2767999 5 17967250896863842716 2838139 119 18410572916110945364 2916195 48 18335140911917584714 29717793 49 13830135001049316154 300161 21 18040432179164479027 312425 54 11242241918967251437 3472631 163 18334859432914802246 34797466 226 17917438643564445431 3545911 37 18273496775653553739 4073 2 18187088373030419074 441001 317 18408604773048850347 465052 167 10953733409887673184 5104073 3 17748828492611855227 5283173 99 18271525312587104745 542803 24 18333166171880765994 543368 44 18335419050553941397 59682541 52 17345759573094283638 6327066 14 18263918844624378637 7062679 6 18333733511327635037 999808 66 12175616330722347189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 19.03 2.05 0.93 10.04 0.56 0.04 9.89 -3.69 -1.83 -0.14 0.67 -0.08 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 70 30 168 27 173 156 40 167 95 10 6 159 177 137 57 58 179 129 73 32 182 38 175 75 141 52 125 184 14 41 106 81 160 93 110 183 15 16 128 50 107 147 5 34 174 105 158 144 29 133 2 132 18 166 9 148 186 17 68 28 187 13 8 37 56 153 150 21 164 120 109 79 61 86 49 25 127 126 108 134 77 114 171 20 185 118 76 51 170 117 138 33 98 71 115 169 100 67 180 72 154 80 188 103 143 4 31 88 64 89 122 113 139 84 116 165 74 19 59 91 119 135 157 142 85 69 124 104 26 112 94 111 60 53 123 92 23 12 66 82 163 54 96 7 176 35 102 136 63 145 42 172 48 44 140 161 178 22 152 149 3 130 99 131 45 146 121 101 55 181 46 162 24 36 83 78 155 87 39 151 43 65 62 97 11 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.27 11 0.27 12 0.66 13 0.28 14 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.3 3 -0.57 35 0.5 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.27 41 0.15 5 0.03 6 0.06 9 0.27 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 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 3 2 3 12 anion 5 5 15 17 20 21 rings 6 14 15 16 17 18 19 rings 6 4 6 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 1