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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -2.1663 3.9732 4.6039 1.7981 -5.7378 -3.1561 2.8903 -1.63 -3.9894 2.1595 0.7332 2.0081 0.6465 2.374 5.1757 -0.4165 -0.5657 1.5662 -1.6719 6.5788 5.0373 4.895 -0.436 -3.0056 -5.3318 -3.8357 -1.163 0.2717 -4.3891 -5.8115 -1.1824 0.2522 -0.4746 2.5426 1.9732 2.2881 1.9248 3.3764 -0.6411 0.489 1.8238 6.6787 6.8302 4.2179 5.0195 5.9298 4.8867 3.9453 7.3394 5.6751 -5.3579 -5.9817 -4.4012 -2.7965 -1.7136 0.8361 1.2671 -6.8548 -5.2158 -3.7808 -4.3867 0.8014 -0.4793 5.2054 -1.0288 0.2733 1.8927 -1.7503 -2.5421 -0.9019 0.1049 -1.5575 0.3608 -0.0603 -2.0395 -1.4467 1.3374 -1.9549 0.6796 -2.0809 0.9375 -1.2549 -1.6263 -1.5196 -3.4543 2.1212 -1.8409 -2.1152 -0.6632 2.8384 2.7982 -1.3244 -2.7216 4.2324 4.1922 4.9094 0.7854 -2.7826 -2.5233 2.2907 1.723 -3.1611 0.9434 -0.0406 -1.8564 -0.5682 -1.9752 -0.4301 -1.8551 -3.7644 -3.7639 -2.2091 -4.0367 -2.8615 -1.2815 0.2462 -0.3888 2.3124 2.2593 1.6236 -3.0391 -3.5993 -2.1873 -0.6121 4.7192 5.9953 1.3693 1.079 1.4689 2.9473 1.9864 -2.1627 -0.181 -0.9501 -0.2144 -0.4561 -0.6312 -0.5155 -0.6647 0.7012 0.0937 -0.7817 -0.8403 1.9213 -0.9742 0.6128 -1.3684 0.2312 -0.8255 -1.1632 -0.3714 0.9395 0.1247 -1.8188 2.1963 0.9392 0.0818 -1.8619 -0.9116 -1.3911 0.2892 -1.4547 0.387 0.8699 -0.8705 1.7479 2.3302 1.6801 0.475 -1.926 -1.498 -1.9163 1.2829 -0.2094 0.0801 -0.2736 -1.171 -0.6622 0.7065 1.1223 0.9025 -2.576 3.7163 0.8475 1.2167 2.493 3.0273 -2.6367 -0.9595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396670300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.79 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18046051662776981449 10165383 225 17693375547479014668 10688039 33 18410009927365674770 10764073 3 17417541211056769161 10794284 68 17976299834758985764 11456790 92 18262253175045093811 11991303 11 17757279180053151428 12160290 23 17904448880113593909 12166972 35 18128808824204572295 12342043 65 17387140969507830339 12422481 6 18131074787981661959 12633257 1 17418379116284646291 12788726 201 18260838072729670030 12988421 55 16264273567136629464 13135754 10 18265053539753616596 13140716 1 18410007706904577773 13383661 66 16226921902230049539 13540713 4 17770784516391471150 13690498 29 18340772529751974718 14040221 275 17910134424633666874 14400156 96 17914604210627126137 14713325 29 18192710038633149164 14955137 171 18336830904666547231 15081414 286 18265607878313343076 1813 80 18335419109807764390 20739085 24 18341337802512374479 21120745 212 18335715900997198692 21344244 78 18341335612532559089 21796203 349 18046096936148684963 22121540 332 13757260418374937864 22849341 161 18338806718376676711 23845131 108 17691687784087045417 3380486 145 18126537202320101517 350125 39 18053932962114694060 3552219 110 17895213098810185116 4408954 87 17555186757769403577 469060 322 18263381212706276882 5104073 3 18120922916520497426 513202 73 18265059028906963586 9777508 108 18052259483978993585 9981440 41 15901707292616288112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.5 11.46 6.32 2.03 5.77 9.54 0.73 -15.64 4.79 -6.52 -0.49 -0.79 0.63 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 22 28 32 25 34 18 37 9 23 35 11 24 33 21 36 30 10 27 6 19 8 29 2 31 16 3 26 17 20 5 14 4 7 12 15 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 0.37 24 0.54 25 0.3 26 0.3 27 -0.15 28 -0.15 29 0.28 3 -0.5 30 0.28 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.56 55 0.15 56 0.15 57 0.4 6 -0.57 62 0.15 63 0.15 7 -0.6 8 -0.62 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 15 20 21 22 hydrophobe 5 7 10 11 12 13 rings 6 23 27 28 31 32 33 rings 6 5 9 25 26 29 30 rings 6 8 11 13 16 17 19 rings 33 2 2 0 0 0 0 0 1 1