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4.8492 6.4857 5.4426 6.2609 -1.741 -2.55 -1.4245 -2.8591 0.2387 0.6422 -2.474 -1.8481 -3.1063 2.3098 -2.4235 -1.8135 -2.0951 4.3838 5.0699 -5.435 -6.5311 -7.1934 6.0737 4.2117 7.1224 5.2671 6.7227 0.6155 0.4036 0.9408 0.0864 2.1943 0.0917 -1.3674 0.6313 1.1381 1.571 2.0539 -2.3702 -1.7051 1.6332 -3.711 -3.0458 -4.0487 1.7179 2.1065 1.3458 0.5716 0.6162 1.571 -0.3209 0.533 -1.3413 -0.4872 -1.4244 0.1262 2.4971 1.8381 0.9264 3.0491 1.6288 -2.1206 -0.9701 2.0462 2.9364 -4.4919 -3.3097 -5.0925 2.6287 1.9782 2.8917 0.1208 1.9248 -0.2678 1.256 -2.0713 -0.5525 -2.2189 -0.7523 2.0341 0.4061 0.2432 0.797 -0.4508 -0.0331 -0.5731 0.18 1.5175 1.1632 -0.9898 1.3076 -1.4923 -0.6057 1.6917 0.735 0.7184 -1.5789 1.2688 0.1305 -0.0837 -0.7555 0.5472 -1.4578 -0.1962 -2.2011 -1.5702 -1.4487 1.156 2.3383 1.9495 1.1413 2.1696 -2.0374 2.0904 -2.1288 0.1459 -1.3505 2.7351 1.034 0.1093 1.5739 -2.2863 0.7947 -0.8056 1.6173 -1.9598 0.295 -3.2709 -2.1489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030C158F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1181 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 10254770 206 18049427159823741866 10369192 42 13840274663052998146 10391435 84 18342735235664755042 107951 10 18113336410078022867 11796584 16 18409728474475639410 11991303 11 18040996254789865159 12616971 3 16153695549481571704 12643181 29 18410854348586557866 13533116 47 16917343736771536664 1361 87 18129685053341229342 13782708 43 18270120257339331983 13914758 101 16200156456811101089 14251757 5 18333452057741163401 14840074 17 15574717993170861126 14856354 85 16443069395993079185 15131766 46 14562819905671319286 15183329 4 18340768148283990952 15230672 131 18187639155594639898 15361156 5 18201435930515715764 15392192 29 17701286675832920572 15510800 12 17775298127756036894 15927050 60 18410002235612809627 17857418 61 16200144387784466900 19301679 30 17831300875716276811 19958102 18 18336533997793110719 20554085 129 18261393279051878733 21279426 13 18341891900416567364 21307412 95 18272379641912132166 21315764 119 18115029602561120974 21781051 124 18188221982861753251 22440779 20 16953689321681968667 22849339 104 18335142028709561655 23559900 14 18201432618884868952 23572383 38 18130783486794524034 3298306 158 18410005511965448495 3383291 50 18131350808545358447 340366 18 18260831535309664364 3729539 64 18267302028189812119 4015057 19 17703500090759438937 404807 14 15334935230158713756 4058900 60 18043530500221530713 4073 2 18340482391768101568 44062 13 18336548317024307454 497634 4 14851894693873548553 508706 21 18337951319536675726 513202 73 18043542818277919939 5265222 85 18187933922930011716 550186 7 17168418252119353085 58260988 521 18188226355433866523 59755656 520 18411411818224733861 613672 6 17917999369579420892 6695519 79 16908906329321400584 70251023 43 17194297745075623079 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 16.13 3.69 1.79 16.67 4.35 0.12 -2.66 6.75 -4.02 -0.64 1.02 -0.07 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 17 25 63 44 87 113 30 41 66 26 29 62 22 103 90 42 80 68 97 102 10 70 77 51 111 60 32 54 92 8 104 61 114 9 53 2 91 85 76 40 21 84 109 78 94 38 108 99 96 79 81 49 59 88 46 89 112 65 58 100 107 73 5 50 7 12 56 15 47 45 71 23 3 98 20 27 4 6 101 83 13 67 64 105 31 106 115 69 75 35 48 110 33 11 57 16 86 74 28 82 36 72 55 34 37 24 39 14 19 43 52 18 95 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.3 11 0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.2 19 -0.15 2 -0.57 20 0.57 21 0.16 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.62 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 0.59 7 -0.14 8 0.17 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 22 24 25 26 27 28 rings 6 4 8 14 19 21 23 rings 6 7 12 13 15 16 17 rings 28 1 0 1 0 0 0 0 1 2