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0.6286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00490FCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18338227297493304704 10675989 125 18194966244746053513 10864689 126 18337114445601856812 11720765 8 17912655596956029670 12107183 9 18261939805362044794 12422481 6 17240760674912359676 12925494 130 18410291436734188161 13885169 86 18410579470210323417 13944108 23 18054507998021742297 13965767 371 17894343354969358070 14168556 18 18336271236812010291 14202776 33 17845646079838681303 14251764 75 18341056216277841049 14429114 114 18340765945013617705 14739800 52 18187920651470888290 14790565 3 18410857616560778361 14950920 106 12901550135033454743 15142526 21 18261394416854689267 15320467 1 17257935321469822756 15351339 4 18343295946986141801 15419008 145 18188474836308824448 1768 210 18337093628032218109 18608769 82 18268149936934702315 19303781 99 14402418644513293012 19438510 23 18259704492946178899 20058555 10 18410575101991323349 20715895 44 18412824686271251312 21136928 129 12759710013758855148 21307412 95 9655035324385321683 21388113 180 18411140233703280205 23559900 14 18196658393125909135 245318 6 17896337941659850388 2747138 104 18043269018312893219 2748736 6 18410565193448796492 2838139 119 18341045324304133662 3472631 163 18412543176386384231 34797466 226 18130793309400840615 3610482 184 16199325196045240385 376196 1 18411141316141293926 3918712 181 18337379471022894653 4144715 1 18189906486368750634 44249763 50 17487605549865023194 465052 167 11241967071467891818 5104073 3 17967531263718418698 5223283 242 17125106169565683287 550186 72 18266742566377322821 57591035 28 14247027646967487141 5951187 136 17985276170425892309 60123966 16 18059300851291300670 6036956 94 17758398852321231789 636775 72 18196367246637131016 7064713 232 18187649154130045572 7288768 16 18114178674407275411 7808743 9 18410569630070898794 7970288 3 11348654364022662652 9849439 229 18335415751418087403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 17.27 5.03 1.01 2.88 0.96 0.03 20.9 -0.13 -0.04 -0.61 -0.21 -0.18 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 19 59 56 57 12 43 53 11 35 61 24 17 64 15 38 29 39 48 54 60 52 4 47 20 46 50 40 30 14 32 63 25 45 65 34 9 33 36 58 31 41 6 16 28 2 22 49 55 26 21 44 10 7 23 27 42 51 13 18 8 3 37 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.56 11 0.3 12 0.3 13 0.57 15 0.28 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.17 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.66 7 0.34 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 7 10 14 15 rings 6 17 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 5 6 8 9 11 12 rings 28 1 0 1 0 0 0 0 1 1