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2012.11.26 76.197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260270759031083619 10066227 112 18413106169088855689 10411042 1 17903080272871710867 10554248 39 17560526109953783870 10673678 19 18272937167590863996 10835480 77 18412827975556719491 11315181 36 17989209248726515659 11409948 8 18261406547118622289 11607047 74 11597992277969029339 11719270 70 17988640762270839918 11991303 11 17203604938525483063 125118 31 18333734632773197748 12522641 126 15482123665431134020 12522641 24 17894904085004774218 12838862 33 17775277301702257104 13383665 225 17895492379744949196 13673619 4 9007053569925520111 13740195 50 18261683619548080657 13878862 14 18272072908597055548 13911987 19 17203330005501251383 14251757 52 18408881837120515472 14556957 393 16917079849374810569 14933364 13 18409731776714620346 15131766 46 18125152986776277996 15152005 77 16413246106038472502 15183329 4 18272373061700669712 15320295 198 18341053003231528696 15400415 2 18409168809423840883 15419008 145 18262225631188306712 15461852 350 17988921198096969791 15961568 22 18408887342963231397 16989713 51 17416677154559654823 17134984 74 11600009843314608276 18335252 114 18131633375039399996 19611394 137 18117006687634616835 20105231 36 12035726488849885288 20157964 124 18272093786390655886 2026 5 10519719877346389948 20281389 69 18333732403146775953 20511986 3 17749097882004222859 21033648 29 18339068398197305824 21130935 74 18039871440935223314 21424621 283 18040998440511338347 21585482 111 18337391647456022388 21792934 111 18272359847114493314 23081809 10 15984835795850420026 23559900 14 18271801367768801289 23569914 2 17761723612359771260 23569943 247 11382464853272179404 23576562 1 17417237879028737293 24771293 8 17823136886421825428 312425 54 17530962505889083162 328310 630 18131362903436573273 33532 11 9007054664899509533 34797466 226 17988655094064490607 397830 11 18262811790142630218 4073 2 18114749334170092458 4144715 1 18263093248155736450 4169191 19 18272658947761669969 444735 82 18261960747221835036 44880568 143 17916030058313095581 504843 32 17703507800294749647 5385378 56 16515680001129334882 5937810 71 18129946664347884057 6086070 43 16629955646096840394 6328613 192 18412545414059070537 636775 72 18335701599426346989 99344 41 18409728487075672192 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.15 25.53 3.13 0.87 5 0.84 0.04 16.27 1.82 0.41 0.06 0.1 -0.24 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 51 5 69 107 87 29 27 89 56 19 48 96 38 76 4 66 103 57 111 85 97 100 75 42 80 52 12 30 41 63 110 58 98 24 101 93 37 72 35 109 82 28 13 40 106 10 34 113 83 15 32 74 47 78 108 84 88 73 64 1 20 46 59 91 116 21 60 62 81 44 43 31 50 102 86 22 114 79 17 14 112 9 67 11 95 92 36 2 65 115 7 33 61 104 25 39 49 94 90 71 18 8 6 55 45 68 53 23 70 54 77 99 16 105 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.37 11 0.37 12 0.27 13 0.14 14 0.37 15 -0.14 17 -0.14 18 -0.15 19 0.12 2 0.18 20 0.18 21 0.2 22 0.04 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 41 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 6 -0.51 7 -0.55 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 cation 1 7 donor 3 5 6 14 cation 5 2 6 14 16 22 rings 5 7 17 19 21 24 rings 6 15 17 18 19 20 23 rings 6 16 22 25 26 27 28 rings 6 4 5 8 9 10 11 rings 28 0 0 0 0 0 0 0 1 3