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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.0091 -2.7172 1.5333 -3.4065 -5.9161 6.6919 -5.8645 -1.0202 -0.4734 0.9954 1.9847 -0.0027 -2.3193 1.4424 3.4722 -0.7694 1.4692 -1.9588 -1.3299 2.8949 3.8214 3.6998 -3.5252 4.4186 -2.5424 4.852 5.4454 -4.8751 5.7417 -6.3238 -7.4276 -1.0691 0.9875 0.0179 -0.352 2.0507 0.0629 -1.002 0.7996 1.4187 -1.9326 -0.4268 -1.8492 2.9406 3.1939 2.9344 4.6686 3.7182 4.2652 -2.8043 1.2309 -3.3683 -2.1893 5.0631 6.0882 -5.0106 -4.9481 -8.284 -7.7416 -7.0705 -0.1985 1.7872 2.7426 -0.0334 0.231 -1.5684 -1.9273 1.0916 -0.3096 -0.3143 0.4642 1.8493 0.7503 1.8776 0.4071 -1.1736 -1.7611 -0.5137 1.9302 -1.8215 -1.0664 1.1684 0.3986 1.0382 -0.9777 -1.6947 0.4178 0.6081 -0.9938 -1.0768 -1.3313 -0.7278 0.1891 1.3958 2.8808 2.3215 -1.1951 -2.2022 -2.2555 -2.3391 1.4107 2.2085 2.8569 -1.3981 -2.8724 0.9487 0.905 2.2547 2.0864 2.6046 3.6234 -0.4601 -1.8887 -2.7426 0.9345 1.6766 0.08 -0.6937 -2.3767 -1.1415 1.1707 1.5634 -0.8402 -1.291 -0.3689 1.2381 0.4536 -0.1035 -0.4669 -0.9599 -0.0394 0.8015 0.6877 0.2803 -0.579 0.7781 -1.202 1.4263 -1.3599 -1.7357 -0.8177 -1.9054 -0.1454 0.4334 2.5391 -0.2306 1.0228 0.5072 0.7176 -0.2967 -1.278 -1.2907 -1.9358 1.801 0.9415 1.0763 1.4852 0.4815 -1.9163 -0.2708 -2.1061 -1.9055 -1.0927 -2.7455 -1.8315 -2.6555 -2.3506 -1.7644 0.68 1.044 -0.561 3.0123 3.0111 -0.4157 1.7259 0.6997 1.4605 -1.0451 -1.2082 -2.2932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039685FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.9275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 17917419948331623610 10930396 42 18117251801581898832 11578080 2 16155123917574294941 11796584 16 16877666798641389994 11828532 37 17313957453982312475 11963148 33 18342733026844725542 12011746 2 17530679905472262673 12166972 35 17894632552180878156 12236239 1 16773802476279055045 12596602 18 16343709798323548579 12633257 1 18114477673245991128 12788726 201 14764355907735057555 13224815 77 18201164256743609844 13782708 43 17968104165754428467 13862211 1 18335419054047081427 13914758 101 17095514059665180287 14341114 176 14620800387803602996 15183329 4 13623526831662038887 15788980 27 16298676027143160944 17349148 13 18411708676861831377 17492 89 17630617716781926167 18335252 114 12757420675140327087 18393751 57 17774138194617939858 19377110 9 16702307844974371339 200 152 17988927769148869233 20028762 73 18131350817135436607 21267235 1 17988649571200622278 21304304 249 18410009910698015230 22149856 69 17489325078787822731 23559900 14 17240772829643530268 23569917 315 17917998256857020478 3004659 81 17458345243373709576 3633792 109 17095514063949643427 4015057 19 18187373176828083033 4340502 62 16845569820943788918 439807 62 18264491862081725383 465052 167 18335703874750568110 474113 269 17969766511071302642 5104073 3 17488190300608449619 5718773 13 18335697183719678378 58260988 393 15338844144261699178 6004065 56 18201150061534026193 6328613 192 10809347715380396503 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.48 14.89 2.16 1.69 11.17 0.36 -0.27 -7.6 -0.19 -0.54 0.35 0.02 -0.2 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1294.296 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 44 15 50 5 52 58 3 28 34 24 12 59 39 22 11 56 19 30 43 21 8 55 6 40 49 45 13 51 48 46 38 18 53 57 35 27 26 32 16 47 42 36 14 29 10 23 31 2 37 7 9 20 17 33 54 4 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.34 11 0.34 13 0.48 14 0.28 15 0.28 16 0.14 18 -0.28 2 -0.68 20 0.14 21 -0.28 23 0.45 24 -0.29 25 -0.3 26 -0.14 27 -0.14 28 0.34 29 0.54 3 -0.68 30 0.66 31 0.06 4 -0.57 49 0.15 5 -0.43 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 13 16 18 rings 6 10 11 15 17 20 21 rings 6 15 21 24 26 27 29 rings 6 8 9 10 11 12 14 rings 31 7 5 2 0 0 0 0 1 6