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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.4436 0.7517 -3.7312 -6.4391 -2.3448 3.625 -4.6085 4.2547 5.3109 -1.0969 0.8677 -0.7535 0.0188 -0.2572 1.28 1.2078 2.3741 -3.5906 4.2587 5.3278 -6.0035 6.3135 -6.8918 -6.4881 5.9737 7.6157 -8.2648 -7.8611 -8.7495 6.9362 8.5782 8.2384 -6.2958 -1.2664 1.729 -1.6191 0.0313 -0.3937 0.084 -1.0975 1.6136 0.4192 1.9776 1.6716 -2.3151 2.0785 2.6882 1.5232 3.9039 -4.3212 -5.8697 4.9654 7.904 -8.963 -8.24 -9.8186 6.6713 9.5924 8.9878 -5.8885 -7.2694 -5.6055 -0.6778 2.9556 1.8299 -1.4493 0.3387 -2.0488 0.1592 -2.4213 -1.6283 0.8682 -1.2641 0.2065 0.6875 -1.2223 -2.7011 1.6184 -2.7577 0.8714 -1.0096 -0.758 0.3794 0.2546 -0.4288 1.4185 1.4349 0.0642 -0.1979 1.6495 0.8412 2.4247 1.0539 2.2342 -2.7252 1.9359 -0.7115 0.2043 0.7867 0.9408 -1.6348 -1.8412 -3.1933 -3.2659 1.4553 1.4638 -0.5009 -2.2946 -3.7893 3.5304 -0.5719 -0.6091 2.0884 1.6201 -0.8492 -0.8229 2.4583 1.0211 3.3449 0.9056 3.0049 -3.4211 -3.0989 -2.6719 -0.5426 -0.2933 1.1695 -1.6406 0.0758 -0.2175 -0.2269 0.9086 1.0507 0.5867 0.6901 1.9219 -0.4548 1.7227 0.3956 -0.2167 -0.6696 0.4136 -0.8264 -0.0037 -0.1492 -0.207 -0.8586 0.6452 -0.8683 0.255 -0.7735 0.7302 0.0209 -1.0677 0.0557 -0.6057 -1.0202 0.7686 1.0799 2.5949 2.4228 -1.4405 2.6789 1.3833 1.3168 0.0166 -0.9784 0.7615 -0.4947 -1.6163 -0.8619 -0.1529 -1.7493 -0.8276 1.2245 -1.2305 0.7699 -1.3238 1.3484 0.087 -1.5802 0.4147 -0.7605 -1.7587 -0.6875 -0.1725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12144603 126 18272656710801159553 12838862 33 18335974364288125588 13165053 371 18412824685507666201 13617811 41 18409727379249397648 13673619 4 12391515261178658498 14117953 113 18260841406262725772 1454969 45 18413952784573601998 14849402 71 18409451405745659801 15198563 99 15051745148473793162 15301273 46 13901905592550907331 15728490 51 18272650156063718383 15840311 113 18335144154908251894 15890870 6 18335707170230304292 16992752 21 17561084705248418233 16992787 43 18408041822990291268 1754911 235 18342178864688666836 18365409 1 18201717418029448591 20105231 36 15339116845120942319 20157964 124 18260268517290646722 21049683 271 18201717362484867889 21150785 3 18342457045214548944 21521721 280 18259989245178407139 21585482 57 18335983168358873628 23522609 53 17844264946941471545 23559900 14 18201145599885548747 24771293 8 18409454669857377972 397638 26 14996286920467485009 4073 2 18408045109125868419 437795 163 18340767156267877887 4625314 4 18341332193179525894 5776283 40 18201434818214125163 6004065 56 18411139177479305788 6081469 158 16298384631488432462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 29.02 2.93 1.23 11.09 0.91 0.24 -11.18 -6.43 -2.31 -0.31 0.63 0.24 -3.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 92 65 81 54 45 13 8 74 84 62 101 77 69 46 103 20 80 99 47 36 82 14 73 28 49 86 94 40 104 32 63 37 43 79 78 66 15 91 9 41 102 72 30 16 48 93 60 98 7 22 53 95 55 50 10 34 75 70 17 57 12 100 11 42 24 52 85 19 88 89 44 61 97 96 67 2 25 76 58 5 38 90 33 3 21 68 27 56 6 64 71 87 83 31 39 18 26 35 29 59 23 51 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3