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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 70 -2.0953 -7.3798 -7.4661 -6.5777 7.074 5.3804 -0.0815 5.17 3.457 -0.2469 6.2741 7.5367 7.0878 5.6568 6.2585 3.8248 2.9319 1.5742 1.1568 -2.2794 2.129 -0.7749 0.6203 -3.2286 -2.5964 -2.4826 -1.0395 0.0984 -4.4699 0.2249 -2.8503 -5.3327 -0.8188 -3.7131 0.4985 -0.692 -4.9543 -1.214 -6.6602 6.2426 8.3665 7.8453 7.7312 5.6513 5.0603 5.9258 7.2523 6.7451 3.2574 5.3903 1.8714 -1.9803 -3.6474 -2.4044 -1.5768 -2.779 -3.2847 -1.6266 -0.3733 -1.6978 -4.7929 -1.9112 0.6314 -1.2335 -3.4311 -0.1276 0.3969 1.5351 -0.9979 -5.6132 -4.7073 -0.8767 1.2555 0.55 -0.2054 2.3064 2.3699 -0.0478 1.5592 1.1905 0.8466 0.0235 -0.9013 -1.2575 1.21 0.259 -0.8006 -0.5067 0.8189 2.3995 1.8059 1.9855 -1.5987 1.1938 3.1813 3.416 0.7174 -2.1127 1.2815 -2.135 0.0101 0.1855 -3.163 -1.0858 -1.5637 -3.1853 -0.9983 -3.6993 0.2791 1.7435 0.6757 -0.574 -1.7797 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55 18201708523610704609 10930396 42 18196345157604043016 1100329 8 18340486780417231321 11135926 11 18337668621342851733 11136131 41 18265048025153694178 11578080 2 12469792886915260526 11991303 11 18188213198889287718 12660671 118 18119239571743391171 12838862 33 18340752772770199257 13692114 37 18201709682903753822 13811026 1 18407762538251631955 13911987 19 18410853262001848295 14068700 675 18272931644020984401 14117953 113 18408604743232207557 15131766 46 16155703361019797860 15297060 5 18131915966618417803 15328829 1 17823156660450782364 15890870 6 18410008841493719479 17492 54 18411423929594613147 18681886 176 18409724080133713465 19958102 18 18131084709857334494 20028762 73 18131069316103526710 20511986 3 18040998496783697536 21583282 1 17460050658870607620 23559900 14 18261673787450847121 23569917 315 18339928100274245494 3383291 50 18272087201784077354 4258327 124 17895772806332920924 4516262 110 17532106046102544708 463206 1 18272365417629268007 484989 97 18194963170552178791 5085150 59 18412258406958585315 5486654 2 18413395336462847805 59755656 520 18261105300925534647 6009941 240 17022907877833856138 6081469 158 16877936123203059991 6086070 43 17773601709867647080 6371009 1 18411700971880607872 9896288 288 17844534296735310361 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 740.96 17.53 3.96 1.71 10.58 2.3 -0.1 -4.25 2.24 -2.89 0.13 0.67 -0.15 -1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1608.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 54 141 146 100 49 31 55 135 125 8 129 128 104 52 109 85 57 60 23 50 117 99 101 7 116 133 58 74 82 144 29 138 4 143 111 102 103 71 51 127 132 83 72 79 93 24 136 62 121 142 42 98 115 16 140 126 90 92 134 34 21 87 61 33 84 86 119 131 22 80 105 95 97 41 25 75 66 78 112 44 69 17 108 118 39 139 47 56 18 77 76 64 70 106 137 130 89 88 40 122 110 59 81 37 20 113 10 107 96 120 48 68 63 27 124 46 114 91 123 145 43 2 45 6 38 9 19 65 3 67 36 5 73 15 53 32 12 30 11 13 26 14 94 28 35 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.19 10 -0.48 11 0.37 13 0.28 14 0.37 15 0.28 16 0.41 17 -0.15 19 0.12 2 -0.34 20 0.2 21 0.16 22 0.57 24 -0.14 27 0.3 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 0.19 39 1.16 4 -0.34 48 0.4 49 0.15 5 -0.68 50 0.4 51 0.15 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.57 70 0.15 8 -0.84 9 -0.62 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 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 3 20 25 26 hydrophobe 3 8 9 16 cation 5 8 11 12 13 14 rings 6 23 28 30 33 36 38 rings 6 24 29 31 32 34 37 rings 6 9 16 17 18 19 21 rings 39 2 2 0 0 0 0 0 1 1