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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 61 62 63 64 65 66 67 68 69 -2.1079 0.6998 4.3282 6.3617 1.0141 2.344 4.0353 1.3874 0.1229 0.1651 1.4352 -1.1244 -1.0898 1.1427 1.8242 -1.6153 -1.7649 3.6309 -2.7468 -2.8965 -7.1475 -3.3875 -8.353 -6.0978 -6.8795 -8.3335 -6.7105 -4.5464 4.906 -5.5203 5.2085 5.4615 6.0667 6.3195 6.6223 7.2455 2.3263 0.3839 0.7041 1.7818 0.5186 -1.4797 -0.9081 1.0815 2.621 -1.1674 -1.3928 -2.8928 -3.1202 -3.3847 -7.3852 -8.2409 -9.2907 -5.2788 -5.6632 -6.4804 -6.813 -8.969 -8.7139 3.6645 -6.4971 -7.5278 4.7791 5.244 6.7474 7.2947 6.8172 8.2392 7.3694 4.7858 4.2392 0.9075 -3.6938 3.3824 1.2398 -0.1181 2.3689 2.8195 4.1206 1.0243 1.9244 4.5807 3.3713 2.1206 1.5078 1.5279 0.6772 0.6947 0.7148 -2.3156 0.2983 -3.2418 -3.0321 -3.5515 -3.6751 -2.0925 -0.5351 -1.2352 -1.236 -1.9228 -1.6467 -3.0218 -2.7456 -3.4332 -4.8086 2.6301 3.0432 4.9384 0.2515 0.642 3.9066 5.5438 1.5469 2.4329 1.801 1.8455 5.1117 0.3808 0.414 -1.351 -4.1204 -2.745 -2.3751 -3.8772 -4.509 -2.8437 -3.0148 -4.6945 0.0967 -3.0502 -1.6272 -1.6079 -1.1695 -3.0695 -4.2783 -5.6018 -4.5019 -5.2235 0.9166 -2.3738 -2.2563 2.0544 -0.2636 -1.1174 -0.1932 0.7123 1.4752 0.6445 0.0224 1.4043 -0.0551 -1.6242 -2.1708 0.1668 2.5782 -1.2651 0.1034 2.5147 -0.3489 1.2774 -0.4741 -1.1926 -2.3954 -1.9363 1.0882 1.2124 -0.231 1.1558 0.9443 -1.4426 0.9079 -1.4789 -0.3035 1.944 1.2189 2.5221 1.1393 0.7096 -0.4157 -0.8191 -0.5458 -2.736 -2.8517 -0.7756 3.5483 0.4441 -0.8686 3.4386 -0.8198 0.1732 -0.2064 -1.5018 -0.6443 -2.7452 -3.2297 -2.5378 -2.0557 0.7265 1.5784 1.6519 1.8925 -2.3903 -2.4233 -0.4041 1.3218 1.6002 2.9497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039672CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.4079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.135 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18261403217184318264 10920273 25 9184384449899173563 11135609 149 18267851943445381325 11227150 75 18412255160211755463 11399510 152 14907358359541021759 11476731 50 18342462543727788774 11497681 19 18339655447634010492 11607047 403 17915169346682355000 13383668 1 18337379539994929976 13782708 43 18334857260141528399 14026016 60 18268138937792872511 14068700 675 18413112740483647515 14251764 75 9511463312043239751 14340393 91 17968084314636937887 14344974 204 18195245512880733418 14664723 55 9223224157205729106 15419009 47 18188486853548379413 15968369 26 17755865568803147329 16993427 108 18411696577954971626 19315092 285 18272940410238718176 19841028 212 18271525390139537843 20691028 202 8790876372395568858 20721686 124 17760925547047994121 20775438 99 18049718826166255163 21360442 33 18265611173244654107 21585483 132 18340485664117131351 23569914 152 18115567298465590031 23569943 247 18410295827056305451 25025965 108 17753042801214061578 32027 91 18266180716009844019 406291 66 18413670205822912603 437795 70 15863786210336859327 4756326 101 15503511546483261604 484985 159 17972041344535821300 50009960 94 17489011760971019655 5047190 6 18334569131739101059 5874358 3 18410283696997886418 6058803 2 18125755419810800489 6201320 221 18272641377631360943 6677587 24 16738895426018384701 6691757 9 17764597521053730512 96874 4 18413671309655647571 9849439 229 8358264739180471955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 22.43 7.76 2.53 17.25 1.62 0.17 -50.54 3.6 -2.22 0.62 -0.02 -0.26 -7.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 74 59 91 52 40 95 65 48 12 71 45 10 20 99 82 89 61 62 32 75 31 23 47 24 76 57 63 53 18 90 72 28 97 102 8 92 49 93 38 35 50 51 84 100 79 67 44 73 27 60 66 26 14 101 54 41 30 29 36 42 17 19 87 103 85 64 69 46 86 81 80 96 37 94 25 9 43 33 56 39 11 98 88 77 68 13 6 55 15 34 58 78 21 70 7 22 16 83 3 4 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4