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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.1814 -0.0969 5.1189 5.3274 3.0773 -3.8143 4.8152 -3.7183 -4.8966 2.3818 -0.4412 1.7831 1.3109 0.5568 -1.609 0.8756 -2.6363 4.4192 -5.0534 -5.7256 6.0878 -7.0827 6.3188 7.1165 -7.6457 -7.8453 7.5788 8.3764 8.6076 -8.9715 -9.171 -9.7341 4.5084 3.1318 -0.8362 1.4894 2.5245 1.7233 0.8809 0.0877 -1.2445 -2.0917 1.7274 0.4332 2.5455 -2.2327 -3.0515 -0.3529 -5.3254 4.1116 7.021 -7.0761 -7.4283 7.7666 9.1785 9.5886 -9.4095 -9.7653 -10.7662 3.7415 4.014 5.1066 1.7553 4.2309 1.7497 -2.9964 1.1161 0.2649 -0.3759 -0.9486 -1.5451 2.3556 1.7875 2.3136 2.6231 1.4079 0.8093 4.0876 1.2053 0.905 0.4789 -0.6842 -0.9753 -0.9642 -2.2745 -0.2542 -0.3885 -1.8129 -2.8529 -0.8324 -2.1318 -0.6618 -2.0861 -1.5107 -3.795 3.1554 2.7921 3.3267 1.9716 2.3777 0.3683 1.4743 -0.2019 0.7656 4.7343 4.4256 0.3434 1.169 2.2015 5.1686 1.4014 -0.9527 0.7539 0.2683 -2.2699 -3.8644 -0.2722 -2.582 -0.2159 -2.7465 -1.7238 -4.2747 -3.1782 -4.5738 -0.7015 -1.9225 0.809 -1.0382 -0.0702 -0.515 -0.1396 -1.0819 -0.9389 0.2162 0.5845 1.6239 -0.8549 1.6769 0.5527 -0.905 -0.5067 0.2552 0.0055 -0.2749 0.0082 0.0689 -0.4432 0.6143 1.2079 -0.7332 -0.2886 0.769 0.3175 1.5449 -0.3964 0.7427 -0.1868 0.1807 0.7743 1.9248 2.3558 -1.8423 1.5407 2.665 0.3297 1.5369 -1.1393 0.0358 -0.4593 -1.5243 -0.3199 -1.9456 0.4997 -0.5935 0.9905 1.8607 -1.6275 -0.6385 1.2408 0.4379 2.4331 -1.0212 1.0052 -0.8011 0.5703 0.2968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10054150 59 13051916210740569537 10075450 59 17558844896572740503 10625338 86 13614522930958402515 11135609 201 10735880547366737001 11297010 23 11674876668234237416 11409948 8 18271792533838569346 11456790 92 17775293789807218123 11672396 167 18339920537459095671 11761917 87 18188223078257898651 12047536 79 14476138678156238269 12144603 126 17845938541104454832 12522641 24 17632291320156655360 13150687 139 11314307213897696936 13248334 5 18121499330189647596 13673619 4 17967809462104476773 14202775 3 18189619514319587595 14359421 15 17749102262359494122 14675020 138 15769505291472862101 15320294 125 17560798844645498333 15419008 145 17775011163890295457 15510800 12 18333456443335621282 15538507 32 18409448059597475659 17134984 74 18113614557103776426 19301679 30 18341615884628750308 20105231 36 17748829644601989867 2026 5 18336263448855212754 20737093 207 16879612806428966522 20771845 65 18341612646471887936 21197605 99 18272367535138413334 21344244 181 18186802504106557466 21365058 113 17603870035353347477 22899556 105 17969217837958354306 25242607 90 18412816997778716114 255183 451 18260547844040385541 3918712 181 9511461108635671343 4258327 124 11530484433013208561 439807 62 18412263947688020974 4461854 278 17418372489878506062 54039377 194 18409730655448535685 9937071 3 18408041840560200363 9962374 69 18341887554558835471 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 32.62 4.37 1.26 33.17 1.7 -0.14 -37.03 -5.82 -6.29 1.68 0.86 0.67 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 149 56 47 140 27 89 65 121 117 84 51 122 146 147 11 82 108 71 74 29 55 31 136 137 127 125 30 69 142 139 15 83 76 63 48 99 111 72 101 96 145 129 54 141 118 80 138 91 67 53 144 131 58 124 18 61 45 103 81 119 133 86 75 143 14 102 49 41 34 95 134 26 148 79 109 62 120 25 57 88 70 59 28 40 46 150 66 16 24 112 35 132 128 90 4 78 43 19 115 107 50 105 13 52 106 98 68 23 60 135 12 20 21 38 97 17 5 114 32 73 39 93 37 94 113 44 110 8 77 104 87 22 2 85 10 130 36 92 100 9 6 7 33 116 64 126 123 42 3 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