49795478 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 16 9 9 9 9 9 9 8 7 7 7 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 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 19 19 20 20 21 23 26 26 27 27 28 29 29 29 21 28 24 24 24 25 25 25 22 13 22 35 11 19 38 20 13 16 17 30 31 17 18 24 16 18 25 32 33 34 21 23 22 23 26 36 27 37 28 29 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 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 -6.4233 3.688 5.6387 4.0577 3.9779 4.2728 5.8536 -0.62 0.1388 -3.5667 -2.3123 2.4592 1.4398 3.8406 3.9377 2.9844 2.8872 4.3659 -4.1492 -2.1004 -5.4632 -0.7958 -3.2107 4.298 4.4999 -6.1292 -7.4451 -7.7347 -8.3898 1.3623 1.7371 2.6452 2.4729 5.1091 -0.0929 -3.3093 -5.7029 -3.9633 -8.6515 -8.2166 -9.4297 -8.2659 1.6196 -3.6157 -2.7984 -2.8191 3.5348 2.4891 2.5098 -1.5986 0.5629 1.5662 1.4665 0.0997 0.2039 -1.2512 1.1588 1.256 -1.154 -0.0948 0.3639 0.1479 0.2347 -0.3835 -0.5885 -2.5912 2.3952 -0.9326 -0.6866 0.6592 -1.7539 -0.7359 0.9739 2.229 -2.0515 -0.1705 1.5498 -1.6617 -1.9218 2.4916 1.1296 -2.0393 -1.4242 -2.645 0.5666 -0.0444 0.4602 1.9447 0.3673 2.2508 0.7661 -1.5158 -1.8786 -0.5161 -0.9881 -1.2993 -2.3831 0.1515 0.2912 -0.7226 -0.8622 0.728 -0.2407 -1.0095 0.2626 -1.4814 -0.5549 0.6197 0.9073 0.5655 1.0534 1.1049 1.4568 -2.9427 -3.1045 -1.0693 -1.3143 1.5182 -1.8087 -0.4697 0.4473 -0.4073 1.4323 2.4994 1.3607 0.8325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D19600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.2789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18131077065189606413 10190108 129 18409727370880690408 10316853 100 17531254932600317187 11399510 152 18410848846253625329 11443803 9 16589171488249377708 1200032 147 17560527312861078828 12342043 65 18042402426787222206 12596602 18 18410577275813955177 12616971 3 17988915648534772239 13073987 5 18410858750743556313 13512321 179 15984809472639150018 13533116 47 18333454222531463007 13726171 33 16772102772999608944 14211702 104 17532108210380893955 14251764 75 17416116424429169736 14347424 109 18412261705662228137 14528608 73 12031786938344184725 14565420 104 18269551814128306240 14747281 78 17986403390112366204 15183329 4 15698002938359934825 15238133 3 16773786013970226270 15348495 7 18411139126160822099 15475509 35 17895472519061849650 15475509 8 9799424317232880343 15475509 84 18129092317615711912 18222031 100 15574721283173617919 20397935 70 18040439892820306199 20505436 4 17988359394941813204 20567600 234 17847066597358783877 20721686 146 13182151039515156218 21033648 29 15123501540755636542 21130935 74 18335990805296282547 21298829 104 12751226000648916563 21792934 111 18261114029327617589 21968339 14 8790593828504790710 21987483 16 18267584783905949939 312425 54 18260553295102106249 3178227 256 18409160027322866512 3383291 50 17240776133581242563 3663271 9 18412550912191871665 3886686 26 17255120048132541111 397830 11 18334856130533578373 5104073 3 18411986823972279609 58260988 521 17749932416341687976 58260988 587 18261680372210094764 86090 222 17240486870752754906 960060 61 11458431236383228511 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.2 21.43 3.17 1.76 35.58 0.61 -0.25 2.08 13.22 -6.76 1.59 -1.03 -0.1 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 43 66 47 9 25 30 59 60 71 52 8 64 68 36 56 72 24 39 74 63 42 41 27 65 45 33 10 38 11 6 69 46 50 53 26 49 48 34 21 31 3 70 57 73 19 23 28 12 4 44 40 37 20 17 18 16 13 7 61 32 35 2 5 67 58 14 54 22 15 55 62 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.3 11 -0.71 12 -0.14 13 0.44 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.2 21 0.04 22 0.72 23 -0.15 24 1.16 25 1.16 26 -0.15 27 -0.18 28 -0.11 29 0.18 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.27 39 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.57 9 -0.73 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 7 1 10 donor 1 11 acceptor 1 8 acceptor 1 9 donor 5 1 21 26 27 28 rings 5 10 11 19 20 23 rings 6 12 14 15 16 17 18 rings 29 0 0 0 0 0 0 0 1 7