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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 -2.7004 -7.7053 1.0537 -4.0428 -7.1336 -1.2104 2.3291 -10.2929 5.0438 -5.8652 -3.5241 -4.7036 -5.4777 -2.4547 -0.0116 0.1755 -7.9624 0.5363 1.1709 -9.2231 0.8424 3.6108 -0.182 2.1501 4.6801 0.1013 2.4335 3.8439 5.9407 1.4091 6.0797 7.0434 7.3321 8.2846 8.4287 -5.8984 -3.1238 -4.9161 -4.5554 -5.6705 -6.0088 -3.5843 -7.4061 -0.1391 -1.131 -0.7385 0.9616 -0.2825 1.4031 -9.0293 -9.5136 2.2661 -1.2051 2.9562 -10.0588 -11.1432 4.5371 -0.6963 3.4517 3.095 1.6298 6.9415 7.4713 9.1343 9.3934 0.5138 1.5497 1.3255 -0.5709 1.1904 0.3508 0.6932 2.096 2.3837 0.5583 0.7524 1.5449 -0.4077 0.5363 0.1002 -1.4021 1.6409 -2.2706 0.7827 2.2951 -3.7142 1.2042 -4.6609 -4.1023 1.0494 -5.9959 -5.4372 1.8733 1.5627 -6.384 2.2322 1.4225 2.7421 1.9422 2.6031 0.0276 1.2635 2.3894 1.9646 0.0111 -1.3608 -0.936 1.3739 0.5989 0.3548 -1.8039 -1.5309 -2.2294 -1.8409 3.3617 1.8513 0.2261 -4.3699 -3.3733 2.57 2.542 0.5267 -6.7329 -5.7394 2.0545 -7.4233 0.9071 3.2639 1.8319 3.0119 -1.397 -1.7143 1.4041 1.1744 0.5093 0.3843 -0.4575 -0.9566 1.3998 0.2861 0.8245 0.2669 1.3911 -0.1938 -0.3829 -0.6507 -0.516 0.5673 0.3085 0.0107 0.2551 -0.1438 0.2573 -0.0358 -1.0143 -0.0314 -0.3245 1.0404 -0.6808 -0.3223 0.5531 -1.5403 0.8838 -1.1842 0.0294 -0.6751 1.7084 0.9362 -0.7335 2.3866 1.3105 2.0073 1.4708 -1.3532 1.3974 -1.1087 -1.4059 1.2975 1.0855 0.1609 0.9679 -1.3588 0.4803 -0.043 -1.8284 -0.6143 -1.9584 -0.0303 -0.5517 1.7976 -0.5474 -2.4928 1.829 -1.8509 0.3153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ECBC600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051131394219481505 102385 1 17906172850048518112 10319688 140 18267303123591368307 10940486 97 18046354303959350836 11136131 41 18333167271572801282 11297750 10 17536028862017050447 11719270 70 18410008819016179890 11991303 11 18190747616805369030 12516196 113 9439410111984001392 12522641 33 18410296900111462710 13150687 139 17917720101493312020 13533116 47 18269269059736046931 13540713 5 17771072592711557009 14150023 24 18410009948930324898 14150023 79 18412261705593825287 15183329 4 16271933718080787800 15230672 131 18409452519044107074 15347591 1 18195529187307337481 15351339 4 17916872318094225952 15392192 104 18334294276076126347 15439362 3 18337391548454957459 15664458 105 17900828149864301587 15773216 30 18339924797027319111 15890870 6 18411702105857754792 15927050 60 18341896342099541270 16090146 7 18269577055661648176 19319366 153 18343861100019875655 20505436 4 18059849567728169911 21033648 29 18268697463296976176 23523766 6 17836646323019140358 249999 5 18338237055236878098 3103668 31 17978506761224399607 3411729 13 18186801352949774786 4017518 198 18339372937349291486 4046055 4 17475224082279012998 4403749 210 18265334100060289409 4516262 110 18411133611518104197 59755656 520 18340768251647620494 6669772 16 18341623607249130246 6673363 416 17404317205414307950 6703917 75 18339377343658734596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.79 26.18 7.44 1.22 32.12 21.88 -0.08 -43.72 -5.83 -6.25 -0.21 -0.13 -0.68 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1437.573 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 133 71 124 94 16 135 111 136 99 43 125 23 138 137 112 36 17 48 114 134 84 41 107 40 30 27 130 39 76 123 61 110 63 64 82 91 2 101 65 115 49 95 87 5 131 10 122 86 32 69 78 53 88 126 127 12 22 50 7 31 102 108 105 73 89 75 26 9 119 85 34 20 54 93 59 21 45 129 139 92 35 68 128 62 58 117 55 33 79 6 4 47 116 46 74 80 14 109 77 81 103 140 56 60 66 97 28 37 100 104 38 98 44 25 8 11 42 13 121 90 132 19 96 83 51 72 24 113 52 3 29 70 57 120 15 106 118 18 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 0.3 11 0.33 13 0.27 14 0.57 15 0.36 17 0.57 18 0.14 19 0.57 2 -0.57 20 0.33 21 -0.14 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 3 -0.57 30 -0.15 31 0.31 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.9 42 0.36 43 0.37 45 0.37 5 -0.73 52 0.37 53 0.15 54 0.15 55 0.36 56 0.36 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.55 8 -0.99 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 5 4 10 11 12 13 rings 6 21 23 24 26 27 30 rings 6 29 31 32 33 34 35 rings 6 9 22 25 28 29 31 rings 35 3 3 0 0 0 0 0 1 12