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10 11 12 13 14 15 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 71 72 73 74 10.8594 -8.6877 -8.763 4.0979 -1.02 5.9653 5.8265 -4.3471 -3.2654 -4.3319 1.2895 1.7585 2.4943 0.1176 3.036 3.7877 0.7671 0.8959 0.1662 5.3443 -2.1346 0.4237 -0.3062 -0.1774 -3.3293 7.125 -5.4176 -4.3529 -5.4688 8.2196 7.3192 -6.5161 -6.5934 9.5084 8.6082 -7.6381 -7.677 9.7028 -8.5669 -8.7198 1.9699 1.0054 2.2754 2.6852 0.4384 -0.1763 3.6729 4.5837 3.3166 2.8732 -0.7606 1.3376 0.0273 -2.4321 -1.8424 0.5194 -0.7775 -0.5468 6.9155 5.4473 8.063 6.4724 -6.4383 -6.595 8.7595 -4.7413 -3.5057 10.7015 -9.49 -8.4942 -7.7457 -9.6627 -7.9171 -8.671 0.0515 0.9979 -1.6498 0.4936 0.2835 0.1568 -0.6379 0.3251 -1.8234 -3.6371 1.116 -0.2312 1.6262 0.8299 -0.0763 1.7561 2.1165 3.4881 1.6496 -0.0337 0.0202 4.3929 2.5543 3.9259 -0.532 -1.1711 -0.1616 -2.2782 -1.4976 -0.3867 -2.4851 0.6508 -1.9956 -0.916 -3.0144 0.1631 -1.1616 -2.2299 2.3408 -3.0198 -0.942 -0.7268 2.5713 0.9071 0.1263 1.7591 2.5303 2.1231 -1.0686 0.5581 -0.5915 3.8965 0.5969 0.9436 -0.7009 5.4611 2.1915 4.6305 -0.1586 0.4325 0.6373 -3.104 1.6769 -3.035 -4.0374 -3.8816 -4.159 -2.6557 2.8608 2.3856 2.8685 -3.2353 -3.2073 -3.6894 1.3334 0.6243 1.4641 -0.3878 -1.2631 -1.6233 0.6481 -1.2155 -1.0718 -0.0195 -1.0171 -0.3901 -1.8639 -1.9831 0.4373 -1.0536 0.035 -0.1831 1.2039 -0.4078 -2.1653 0.7677 2.1548 1.9367 -1.4342 0.5849 -0.5636 -0.4216 -0.1334 0.9482 0.1586 -0.2933 0.5474 0.8854 0.0957 0.3832 0.8041 0.4591 0.1592 1.8602 -1.2029 0.2279 -2.3714 -2.6741 -2.7627 -2.4896 -0.2854 -1.7097 0.8107 1.3153 -0.8106 -1.0846 1.4196 -2.6775 -2.9389 0.5963 3.0636 2.6761 -1.7857 -2.4503 1.2803 -0.1263 -0.6417 0.8499 -0.2362 0.8734 -0.289 0.405 0.436 -0.9329 0.6561 2.3736 2.5816 0.9946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04275DF500000012 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.7226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17022621953708499510 10100884 174 18408604734880052594 10674148 151 17022900129723585125 11297010 23 11242245222688717488 11456790 92 18271255997327324195 11672396 167 18338512062742245647 12539745 222 18334293120097720005 12539747 363 18187080650415678196 12758862 56 18409441497123629153 14068700 675 18407759227602077332 150020 25 10737290160202746815 15350500 55 12175625074832564958 15419008 145 18271531914616879857 15461852 350 8934995979812891783 1754911 235 9367347037478197914 17686467 74 18341881993256987536 19246450 95 17988924462129813383 19301679 30 18271534079005668262 19315958 150 17275105020956665662 19841028 212 18260829302838598104 20105231 36 15502381127896139745 20721686 146 11671790368151901992 21033648 29 15410903971861657237 21585481 151 17967816063654021747 21927370 108 18342737387090494452 23576562 1 8862355640776730634 24771293 8 13830133888589489411 24893992 56 18272655676051345765 3552219 110 18411419519133504004 4149490 64 17895475938372398288 4516262 110 10592040263980173436 54039377 194 18187083953197321567 54728670 133 17631445661901931081 58083652 198 17988345061998344004 6009941 240 18263355911186259885 6058803 2 12759636100395974501 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 778.45 34.48 4.16 1.76 24.63 2.05 -0.13 -29.13 15.24 -1.97 1.89 -0.63 0.62 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1680.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 428.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 18 95 100 63 88 43 1 54 124 114 69 123 78 83 101 135 106 53 23 80 117 8 81 122 49 129 57 22 73 44 107 87 125 91 104 28 85 93 105 116 38 32 118 99 62 111 37 113 45 25 59 131 136 20 16 26 82 24 77 30 115 74 89 36 112 71 9 139 40 96 92 51 108 4 109 75 35 130 34 126 7 86 97 61 31 72 128 58 64 12 13 33 90 47 119 110 29 120 2 27 56 134 46 79 76 39 5 84 127 133 67 42 138 10 6 68 137 66 41 103 55 21 19 98 132 60 50 94 15 17 48 14 11 102 65 70 121 52 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 53 1 -0.18 10 -0.9 11 0.14 14 0.27 15 0.37 16 0.37 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.55 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.48 26 0.18 27 0.31 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.08 37 0.08 38 -0.15 39 0.28 4 -0.79 40 0.28 5 -0.9 51 0.36 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.85 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.4 67 0.4 68 0.15 7 -0.63 8 -0.62 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 3 8 9 25 cation 3 9 10 28 cation 4 4 6 7 20 cation 6 17 18 19 22 23 24 rings 6 26 30 31 34 35 38 rings 6 27 29 32 33 36 37 rings 6 4 11 12 13 15 16 rings 6 8 9 25 27 28 29 rings 40 0 0 0 0 0 0 0 1 26