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-0.1445 0.0327 0.2969 0.0186 -1.775 0.472 0.2555 0.0126 1.7785 -1.7872 0.323 0.1181 -1.2993 1.1976 0.337 1.3491 -1.3205 1.3565 1.4746 0.0758 -1.0892 0.515 0.484 -1.1849 -0.8653 0.8633 -0.2921 1.3359 -2.2267 -2.2612 -2.0583 1.5446 0.0821 0.4303 2.4447 1.9596 2.0739 -2.161 -2.3514 -2.0619 -0.1778 -2.1768 -1.2824 -1.4559 1.0753 1.3109 2.145 0.4713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B2EBC600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968097550929831377 10366900 7 14333128572433650927 10411042 1 17690279314061139490 10906281 52 18116449200811101292 11578080 2 16269660061452541730 11595378 159 16805588249094235204 12011746 2 18411986871200790412 12107183 9 17835240047630527296 12236239 1 17704073988388896385 12403259 226 18117834400698974956 12403259 415 18187364285802266093 12633257 1 18342172220084258802 12788726 201 16988294079333844513 13140716 1 18336548218134525875 13224815 77 18410855451786302995 13402501 40 18410291449407755664 13675066 3 18040720264232702963 14341114 176 18410862044402853337 14341114 328 18202565068558373761 14787075 74 18340764948263868866 14790565 3 18413394249783465345 15081414 286 18410863165706199052 15196674 1 18410572890225142443 15536298 74 18412826876003088502 15788980 27 17675925395712114805 1601671 61 18335137626826869860 17349148 13 17676207987127173332 17492 89 18412545388100038054 17844677 252 18337113362969384829 1813 80 17095526196847321789 18186145 218 18408603638860973110 200 152 17847061099172975409 20511986 3 18338219540417773379 20645477 70 18342177748250520046 20691752 17 17530960293864822106 21033648 29 18261094284308267069 21033650 10 14836139740256864739 21267235 1 18411989031369081378 21279426 13 18339361859762925943 21421861 104 17968362473793602306 22182313 1 17968085383308275940 22393880 68 18262235500009913158 23227448 37 18342173426991291494 23402539 116 18271239521125966045 23559900 14 18272091574303195966 239999 70 18342179943131886678 296302 2 18341896302958570811 3004659 81 18408886209724140226 335352 9 18338796719460988990 34797466 226 17417820585725679645 34934 24 18340764940132986998 350125 39 18408601440549601088 3545911 37 18409449202205319228 3633792 109 18340480059949019245 3680242 22 18337671901869977154 392239 28 18411703196552166433 4073 2 18114749333763585771 4340502 62 18411134758237071936 474 4 18114465664533242524 495365 180 17703216425907985426 5104073 3 18409169904877385243 542803 24 17346884450693401185 59755656 215 18412549812569513028 633830 44 18201439138418228055 8272917 22 18130793343607468054 9709674 26 18411423942353375478 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.35 12.12 2.41 1.16 2.69 0.46 -0.24 -2.41 1.33 -1.57 0.25 0.46 -0.04 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 14 0.14 15 -0.28 17 0.18 18 -0.29 19 0.32 2 -0.02 22 -0.18 23 -0.04 26 0.14 3 -0.41 45 0.15 52 0.4 59 0.15 8 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 3 acceptor 3 19 24 25 hydrophobe 5 2 3 22 23 26 rings 5 4 5 8 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 9 14 15 18 rings 6 9 15 17 19 22 23 rings 26 6 6 0 0 0 0 0 1 1