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-0.6185 1.8851 2.0256 4.8469 4.5914 -2.7499 5.5993 -3.3036 -2.4325 3.7632 -4.6933 -3.0037 -5.2324 -3.9482 -4.3876 -4.8075 -6.7092 -5.289 -0.5882 -0.6673 1.8213 5.0899 5.7568 4.8853 4.5435 2.9079 4.1654 3.4197 4.9924 -5.3689 -2.3658 -3.073 -4.5242 -4.7899 -4.2365 -5.667 -7.1432 -7.1743 -6.9658 -5.8939 -4.4443 -5.904 1.1651 -1.956 1.6177 3.1944 -0.6156 1.2826 -1.711 -0.9596 -0.1448 -0.0758 1.8505 1.1704 0.6539 -0.4759 -0.803 1.9929 -1.6475 1.8495 0.5248 -0.1305 -0.7473 -1.8442 -2.5828 -0.9438 -3.094 -2.2083 2.3828 -3.2828 3.5387 -2.4095 4.4088 2.2755 2.6209 -1.8624 -0.9139 -2.239 1.9656 2.8476 -2.0461 -3.1903 -3.2813 -2.5491 -0.1143 -3.9535 2.7673 1.7492 -4.277 4.1454 3.1474 -2.1662 -1.7747 -3.4455 3.8294 4.841 5.2307 0.3659 1.2322 -0.6113 -0.682 1.4597 -0.3383 0.1547 0.2287 0.0513 -0.0742 -0.513 -0.217 -0.3204 -0.0633 0.1158 -0.4353 -1.0741 -0.3234 -0.361 0.7527 -0.14 0.1157 -1.5706 -0.1691 0.3313 0.051 0.515 0.3011 0.0262 0.0184 1.1732 -1.5181 0.2473 0.3348 -1.8528 -0.9075 -1.3718 0.1241 -1.9899 -2.3899 -0.8019 1.2413 -0.3679 0.5299 1.0518 1.1998 0.4771 -0.6868 -0.5311 0.9933 -0.7436 -0.228 1.878 1.7193 0.7936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04347D1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.8084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410859867039394948 10595046 47 18335138738970081392 10622 236 17266646705347970567 1100329 8 18338801100654970657 12107183 9 18119804707934269578 12107698 1 18336541724291810027 12788726 201 18336540621165489683 13073987 5 18410289224841393752 13140716 1 18410007715336379904 13540713 5 18187377565715116581 13583140 156 17489576879312836424 14347332 77 18338796818740913991 14866123 147 18410014300338493699 15131766 46 15480118366733366809 15196674 1 18408602565382860684 15361156 5 18264505038007395615 15927050 60 18124316000808324967 17492 89 18412267246191671822 17844677 252 18409172129311526714 17857418 61 18336262456764837095 1813 80 17168142368793884014 19141452 34 18335702689466623780 19301679 30 18266191685309052739 1979834 28 18131354154846900670 20028762 73 18340484573100531662 20691752 17 17095241423842148892 21033648 29 17703208660143137674 21236236 1 18411135836337043229 21267235 1 18334860562380794850 21307412 95 17697620808891418262 21792934 111 18338509855233673643 23522609 53 17896624850456180940 23559900 14 18191014810767530081 25147074 1 18114472239695838285 283562 15 18408882954540161931 3004659 81 18187648046166042142 32027 91 17984146950826542462 335352 9 18265897956141332732 34797466 226 17632024169012154396 350125 39 18409730703210341961 3680242 22 18116149953180209234 4073 2 18412545375625702794 4144715 1 18339933640248443283 4214541 1 18407757049414900021 460360 51 18263946413127634861 5104073 3 18410566284739638592 6698420 124 17842568344998008561 6823239 73 18271535204587994462 9709674 26 18263087771856116854 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.66 15.5 4.52 0.95 3.01 2.62 0.04 -2.55 2.83 -7.93 0.35 0.91 -0.11 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 0.08 11 0.44 12 -0.12 13 -0.14 14 0.34 15 -0.15 16 0.62 18 0.42 19 0.08 2 -0.68 20 0.66 22 0.31 24 -0.15 25 -0.15 26 -0.14 27 0.28 28 -0.15 3 -0.36 30 0.14 34 0.15 4 -0.57 42 0.4 43 0.15 44 0.15 47 0.15 5 -0.57 6 -0.47 7 -0.62 8 0.48 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 10 11 13 14 rings 6 1 8 9 12 18 20 rings 6 21 22 24 25 26 28 rings 6 6 9 10 12 15 16 rings 6 7 13 14 19 21 22 rings 31 1 1 0 0 0 0 0 1 1