2353498 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 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 24 24 25 25 26 26 27 27 27 28 29 17 22 17 23 30 23 24 42 30 47 48 9 10 13 9 11 14 17 12 15 12 16 31 18 32 19 33 20 34 21 35 20 36 21 37 38 39 23 40 41 25 26 28 43 29 44 28 29 30 45 46 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 0.7861 2.0399 -1.4312 -9.02 -2.8076 -8.1391 3.655 3.6551 3.1122 4.7697 4.7696 5.3124 3.1128 3.113 5.3119 5.3117 1.9544 3.6633 3.6634 4.7615 4.7614 -0.4197 -1.6032 -4.1139 -4.2754 -5.2034 -6.6712 -5.5632 -6.4914 -8.0139 6.1728 2.2555 2.2558 6.1705 6.1703 3.2344 3.2347 5.1906 5.1906 -0.4583 -0.4598 -2.7616 -3.4688 -5.0742 -5.6293 -7.3385 -7.3777 -9.0659 0.0009 -0.0002 0.0017 0.0092 -0.0011 0.0002 -1.2253 1.2249 -0.0003 -1.2251 1.2251 0.0001 -2.4508 2.4502 -2.4505 2.4506 -0.0003 -3.6589 3.6585 -3.6588 3.6587 0.0022 0.0033 -0.0016 0.0027 -0.0061 -0.0021 0.0025 -0.0065 -0.0033 0.0002 -2.5027 2.5018 -2.4741 2.4745 -4.5994 4.599 -4.5989 4.599 0.9029 -0.898 -0.0031 0.007 -0.0096 0.0066 -0.0105 -0.0052 0.0065 0.7103 2.6408 -0.6761 -0.2045 1.231 -2.3217 0.0888 0.0893 0.5113 -0.7783 -0.7778 -1.2003 0.5101 0.5115 -1.2002 -1.1993 1.4131 0.0817 0.0835 -0.7723 -0.7708 1.4821 0.5391 0.6869 -0.6887 1.5419 -0.3773 -1.2246 1.006 -0.9354 -1.8697 1.1768 1.1784 -1.8681 -1.8674 0.415 0.4174 -1.1062 -1.1044 2.1046 2.1051 2.2479 -1.4069 2.6206 -2.306 1.6868 -2.9879 -2.7361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0023E95A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13767926811262853001 10411042 1 18121504545344834030 10622 236 18057047908594087346 10693767 8 17986693493435242550 11135609 127 18269549606483636368 11181472 205 18270687438437108521 11386260 185 18407759239732709692 11607047 74 17275097367566932736 11991303 11 18130778015212581071 12661589 4 15913039975705086191 12730499 353 18261122910681182274 13533116 47 18341897385147995641 13627175 4 16773512274778613175 14347332 77 18059295344905797937 15183329 4 17346605188073273237 15276724 80 18409732833852380757 15419008 91 12894789178480062515 15484559 13 18340497737928921454 15684393 108 18200019790094437911 1577012 14 17775011180880052257 16991971 28 18266752281974141910 16993427 108 17534889803090640522 17844677 252 18410297969505850913 20157964 124 18409167731349496092 20505436 4 11747520344739776290 20721686 124 18260266374513676282 20721686 146 17169561916480639044 21033648 29 17023186075813751561 21133410 171 17101416083771572874 21344244 78 18199738168919462298 21360442 33 18336262323563485050 21599406 157 18264751294937867575 22061861 79 18409167680253208059 221357 26 18335424539031937980 23081809 10 17918279740707280521 23522609 53 17630917991336959009 23569914 152 17469858019164439759 24771750 20 17392497879978433989 255183 451 18127984005689429134 3004659 81 17418380181494167908 3383291 50 14333402373031596797 34797466 226 18186798085107097625 3918712 181 15791734122151209805 394071 54 17967817188576841637 4066623 53 17822850880222942820 4093350 32 18261107487374637301 42767 46 16917067733219184399 44249763 50 17240759649048067539 44317340 157 18336549399519531355 46194498 28 18334295345106322980 504579 68 18060422434792822773 5109719 28 16878802624323687253 5470011 282 18410847803404493895 5951187 136 15792309188661046958 59682541 52 18410295800124970472 6025842 7 18411142450592038238 70251023 43 18337672997540116440 9658208 31 16805614706324680298 9831232 110 18339355246104848447 9962374 69 18341602707574329126 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.95 22.7 3.54 1.65 57.29 0 0.23 0 -10.41 -11.97 -0.85 1.27 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1301.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 68 14 87 83 51 73 52 53 21 35 28 91 63 30 55 20 13 69 54 44 48 84 75 61 22 49 12 27 46 32 93 88 16 77 90 94 41 80 59 15 42 43 25 31 78 17 9 86 71 4 40 65 26 3 34 79 5 85 64 10 50 8 74 89 60 37 6 72 81 29 92 76 11 38 7 62 45 39 66 57 70 23 19 47 82 24 18 2 67 58 56 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.43 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.34 23 0.57 24 0.12 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 5 -0.55 6 -0.8 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 24 25 26 27 28 29 rings 6 7 10 13 15 18 20 rings 6 7 8 9 10 11 12 rings 6 8 11 14 16 19 21 rings 30 0 0 0 0 0 0 0 1 7