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-5.2872 6.3803 -2.0994 -1.2304 0.1638 0.895 -1.3734 -3.4311 2.3884 0.0667 -2.1484 -3.5057 -2.3266 0.9883 3.0992 3.0822 2.3117 2.4936 -4.6462 4.5918 4.3774 -4.5886 5.2028 3.0104 -5.0395 -1.072 0.0429 0.9322 -1.3053 -1.9271 0.0484 0.5328 -1.8723 -2.1354 -1.395 -2.8659 -2.9102 0.4678 2.8625 2.6856 3.536 1.9949 2.0516 5.0166 4.8729 -3.1533 4.8908 -5.5435 -4.5358 3.833 2.3366 3.4049 -5.4272 -4.1921 -5.8303 0.2468 0.4686 0.4865 0.5058 -0.7441 -0.6713 0.5749 1.7381 0.0956 0.635 1.8648 -1.9158 -1.3936 0.7199 -1.9112 -0.6687 1.853 -1.9169 0.7792 0.843 1.8677 -0.6703 -2.1745 0.5607 -3.2421 2.069 -0.7928 -0.5739 0.4442 1.681 2.6548 2.1305 2.7082 -2.8203 -2.1306 0.8408 -0.1093 1.6307 -2.8615 1.8507 2.794 0.7691 -0.0356 1.7202 2.6648 2.0634 1.1648 -1.5726 -1.7816 -3.233 -3.3495 -4.0912 -3.3377 1.7864 2.75 2.5971 1.9109 -0.9633 0.8437 -0.1962 0.1252 -0.5172 0.0608 0.3743 0.4992 -0.4182 -0.1623 -0.2285 0.2 -1.7225 -0.3055 0.0093 0.2519 -0.055 -1.9555 0.0174 0.0714 0.4352 0.3072 0.4952 0.1261 0.7963 1.2163 -1.601 1.1561 1.4668 0.1417 -1.2237 0.3587 0.3228 -1.3021 -2.2805 -2.1912 -1.9002 -0.3962 1.3287 -0.1473 -2.2932 -2.4893 -2.2988 0.6919 -0.9679 2.133 0.7499 0.6382 0.0754 -0.5893 -0.0357 1.1435 1.7779 0.8963 0.2547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009729B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18411142433285575015 10906281 52 18114479915377005996 11089746 13 17774996899470376848 11578080 2 17024856066768089854 12107183 9 17836933295695499403 12236239 1 17704067369923330117 12403814 3 17894347791780870445 12422481 6 18187357706202538156 12507557 5 18411699911097285449 12633257 1 18335697200471831578 12788726 201 17203051755501778849 13140716 1 18268149949286652640 13224815 77 18410578400383249151 13583140 156 18059571425434947169 13675066 3 18040442083311350545 14223421 5 18337670815575384694 14341114 176 18338239267318680074 14787075 74 18335982090190232962 14790565 3 18193564599897791340 15163728 17 15194182418003813673 15196674 1 18410857680684464498 15788980 27 17385722516969456565 15840311 113 18053674573505246313 15927050 60 16900748004055154492 1601671 61 18411419514410573544 17349148 13 17967816076395907288 17492 89 18409449150524131554 1813 80 17023192595294305007 18681886 176 18337389457048269552 19784866 9 18412262848455773450 200 152 18201431502398638927 20511986 3 18201141175230593489 20715895 44 18193554459442997685 21033648 144 18337103476291844975 21033648 29 18188469333817622348 21267235 1 18338525238820467210 21421861 104 18115019685297187386 21859007 373 17316188143694375181 22182313 1 17823126831153935524 23402539 116 18040710398286700660 23559900 14 18268429044857061214 335352 9 18339362967848651188 34797466 226 15626223575807319120 34934 24 18412540994484897159 350125 39 18268713977688048995 3545911 37 18408885122437946958 3633792 109 18338789006469774253 3680242 22 18335981965783602050 392239 28 18271529788011482296 4073 2 18260553341624436891 4214541 1 18409729586270866745 474 4 18411418436326140712 5104073 3 18335988584217818843 59755656 215 18409732829409109878 633830 44 18202003274378670212 9709674 26 18268995293313392791 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.46 11.81 2.65 1.12 1.47 1.27 0.27 -2.3 -2.53 0.38 -0.19 -0.32 -0.3 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 0.14 12 0.14 13 -0.28 15 -0.29 16 -0.14 18 -0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 -0.3 24 0.49 25 0.14 26 0.06 3 -0.57 39 0.15 47 0.4 48 0.15 49 0.15 50 0.15 6 0.14 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 9 12 13 rings 6 10 16 17 21 22 24 rings 6 4 5 6 7 8 11 rings 6 6 7 10 15 16 18 rings 26 6 6 0 0 0 0 0 1 4