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2012.11.26 90.5084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15267340734180199448 10066227 49 17458059339948542371 10299344 5 18408326579120984205 11135609 127 12396593966213236830 11135926 11 18271802407499261071 11315181 36 9151173148354296685 11386260 185 15285647637063671534 11719270 70 18341613702679895254 11973863 73 18262243218978533585 11991303 11 16226334823625365867 12166972 35 18041002843000996948 125118 31 12967138198179428003 12516196 113 17346884463942507809 12539765 74 10809609399580415257 13533116 47 18260265274495470608 13668630 136 17312822671233489752 13692114 37 18272365404064832830 13782708 43 18409164411345239461 13914758 101 17603579699964112421 14216079 64 18334293162682824023 14251757 52 10664102259294261638 14251764 18 18413111675173729677 15064981 194 7997386370333861127 15183329 4 13334731319508145165 15188451 53 18412259528224773600 15198563 99 14418412127666144526 15348495 7 17346307233296336098 15461852 350 12685100302545206505 15475509 35 18335970971342798026 15690457 1 18408319990615044714 16994733 274 11239730669080866607 1754908 1 16558752334567067327 1818759 1 18259993664873886323 195137 175 8070027774950049695 1979834 28 15913612761862147764 2026 5 18261388897579503963 21150785 3 13839988819682908624 21304304 249 18335139778600593838 21781051 124 17458638842769167739 21792934 111 17560802104874263929 22061861 79 16081088165053654872 221357 26 14056998326008699454 2215653 11 15357699673878017512 22224240 67 14979958073505163749 22956985 138 17906738004043167774 23081809 10 18187375315236655789 23522609 53 17899729828443879508 23576562 1 13046529595373759483 33532 11 18259704497167623827 3383291 50 18412265047527411171 406291 66 18335135363073279946 42767 46 18334007277160225666 4340502 62 16272208579123783356 4403749 210 12823290213880131925 445580 126 11600003233275017070 445580 37 13551181174811166431 465052 167 18335421228323828774 5283156 175 18334294262753484553 5758199 1 9943812188365910621 59682541 52 14345787224340433040 60111433 81 10158820609252681890 6438161 24 17894624855957893906 68570916 9 16342845689869372861 9953998 17 15985101921367875927 9962374 69 18409725205804930846 9980921 221 14635417248597930839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 28.25 1.88 1.32 19.06 0.02 0.24 16.88 4.63 -1.3 0.11 -1.1 0.25 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.945 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 58 42 34 59 75 37 69 19 18 66 67 12 47 10 36 63 6 57 52 29 73 14 54 68 8 28 43 55 27 5 60 17 51 62 4 23 9 71 64 70 30 41 40 45 61 44 50 13 22 53 35 26 65 39 31 32 76 46 77 2 49 15 33 74 7 56 20 25 48 24 11 16 21 38 1 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.56 10 0.28 11 0.28 12 0.1 13 -0.15 14 -0.15 15 0.34 16 0.28 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 0.08 21 0.08 22 0.57 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 -0.15 3 -0.36 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.06 46 0.37 47 0.15 48 0.15 5 -0.84 6 -0.37 7 -0.51 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 6 1 5 8 9 10 11 rings 6 12 13 14 17 18 19 rings 6 2 3 15 16 20 21 rings 6 20 21 23 24 26 27 rings 27 1 0 1 1 1 0 0 1 2