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0.0024 -0.53 -1.4079 0.7351 3.0116 2.422 2.7873 3.35 0.6938 -0.5948 1.6 0.8155 1.2555 -1.708 -0.2829 -0.9109 0.5135 0.6391 1.2212 -0.4458 1.0838 -0.5467 0.7661 -1.1285 0.1507 -0.6829 -2.3595 -1.619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E063E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18410296943446400491 10299344 5 16415482661862657550 10577160 103 16806178794586839217 10595046 47 18338234864945468914 10674148 151 15195567905449696086 10930396 42 13696143063780341956 11135609 187 17968090885562353907 11146851 88 15719115768930804246 11374522 184 17603588555965013699 11387372 6 13757778361466447077 11456790 92 8430315801227888599 11828042 226 18190191276717530180 12082328 90 18131354064509734076 12107183 9 9295289447724343594 12373685 5 15140674813275980936 12788726 201 18059286570646191499 13673619 4 15554445197777726202 13690498 29 17632292350384836160 14118638 360 18059860524268985734 14347424 109 10303806589004194458 14444916 359 15698001838130674887 14675019 173 14045742638134017530 14840074 17 17274814753891470127 14856354 85 17775000224165337823 150020 25 18335419088406969287 15003188 100 18260266378539228260 15021287 119 11167932572344753195 15064981 194 18191884507464690398 15064986 266 18334865970208682371 15183329 4 17846498128462188142 15320295 40 12252176386095263271 15361156 5 15482096297366532212 15461852 350 17603309275948829438 15721738 202 18060698398962340424 1577012 14 18342463587262000968 16992752 21 18273219707466379969 16994733 274 16806155559194005197 18335252 98 18186802483032802827 18603816 31 12535336900724022661 18643901 69 16056605356570013540 20105231 36 18060702814020487199 20554085 129 14707198933425098801 21049683 271 18261391182728698821 21150785 3 18260267460580628566 21403212 168 9151181947813988449 21639891 77 12469227652641085357 21792961 116 14476689559784138928 21859007 373 9367083163362012283 24180151 214 18113899334245167457 24771293 8 16515682213116386199 2838139 119 9655575219724612923 3552219 110 18201728366454707497 4258327 124 17241059807069413950 4325135 7 18333449863118669159 4366758 6 13479126908818933665 439807 62 15123516900360313076 44317340 157 18272926168126838832 444769 64 10087643671627754697 497634 4 18338514132388285965 54039377 194 18343023337538912255 57366028 249 18199754816071303008 6058803 2 17907297650601333378 6371009 1 12757149044033662431 6371380 46 12895069634874004375 6394761 36 13614525164546779495 6691757 9 13407082474540123249 70634741 139 18408321069342555817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.82 25.62 2.53 1.8 28.03 0.24 0.02 -2.47 -11.09 -0.93 1.25 -1.37 0.66 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 85 32 48 16 40 89 70 24 64 69 84 13 76 67 66 33 78 55 35 8 45 75 49 39 74 36 61 46 11 88 79 57 10 83 58 30 9 80 53 12 56 72 6 27 18 63 87 34 43 44 60 31 81 26 86 37 42 28 19 2 41 59 14 25 23 71 38 21 77 7 3 15 22 54 65 62 51 47 50 20 5 52 17 82 4 68 29 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.14 23 0.14 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 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 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 24 25 rings 6 16 17 18 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 5