56666390 1 2 3 4 5 6 7 8 9 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 57 23 5 6 24 7 25 9 26 27 8 28 29 31 32 33 10 30 11 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 20 50 21 51 52 22 53 54 23 55 56 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 9 6 30 10 11 34 1 1 18 17 49 19 20 50 1 1 2 5 10 1 2 3 4 5 6 7 8 9 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 -3.4728 3.5955 4.2044 -3.4634 -2.6564 -4.7647 -1.1996 -0.3738 -4.6195 -4.5644 -4.6371 -3.4319 -2.1076 -0.9271 0.4237 1.6023 2.9522 3.0219 3.2041 3.3701 4.792 4.8464 4.2058 -2.9588 -2.9737 -5.3273 -5.3901 -0.8954 -0.9637 -4.5486 -0.6232 0.6938 -0.5529 -4.4659 -4.7282 -5.5471 -3.3739 -3.5913 -1.9395 -2.1508 -0.8892 -1.0905 0.5974 0.365 1.4245 1.6528 3.7315 3.1892 2.9277 3.258 2.8641 2.7894 5.3066 5.3515 5.8873 4.339 3.168 -2.8473 -2.8887 -0.7196 -1.614 -2.7982 -1.272 -2.8673 -2.1323 -0.6737 0.6261 1.8122 2.7483 2.0767 3.0325 2.4143 3.3801 2.7626 2.3242 1.0498 -0.1576 -0.6195 -1.8963 -1.7402 -0.7622 -3.3655 -0.6004 -2.1695 -3.9204 -2.4623 -1.3936 -1.0663 -2.2289 -2.5306 0.8624 1.5065 2.3741 3.1182 3.6242 1.1865 1.7446 3.3616 3.9304 1.5251 2.0708 4.2746 3.7159 3.5202 1.9558 3.0915 0.8523 -0.988 -0.0214 0.1912 -0.7907 -2.1988 -2.7021 -2.7919 -1.7147 1.8373 2.1162 -0.9843 -0.5376 -0.3215 -0.7965 0.2337 1.0487 1.3778 0.4598 0.6003 0.2206 0.4078 0.0309 0.1957 -0.1883 -1.6241 -2.0023 -1.1177 -0.7639 0.0801 1.4422 -1.4199 0.3267 -0.9795 -0.2274 -0.8131 -1.7885 1.8627 0.2495 0.0127 1.2378 2.4364 -0.5875 0.7019 1.6319 -0.0406 0.8371 -0.8236 1.4537 -0.2011 0.6496 -1.0085 -0.4146 1.2386 -0.0366 0.5118 -2.3878 -3.0715 -1.6301 -0.1985 -0.233 -1.6919 0.2369 -0.463 2.7148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360A91600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.9934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11186622 123 18268433623048949805 12633257 1 18343592840952765413 12978246 48 18339932506614323925 14117953 113 18051133588599266269 14480069 147 17967829235843490905 15403338 16 17098337498035225667 17818456 19 18413107242931127470 21421861 104 18336542832831215888 338550 245 18408328786882218356 373842 8 17903353702266081235 460360 51 18261942025031785941 6422251 121 17615694368024157859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 12.39 5.14 1.69 0.29 0.91 0.15 -4.22 1.8 -0.39 -0.08 1.53 -0.76 -3.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.7 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 30 36 95 20 93 3 53 62 42 26 17 80 29 85 57 64 60 65 33 24 98 61 100 71 99 72 5 7 69 35 54 81 6 8 22 47 66 92 13 63 46 86 32 9 18 97 31 12 48 16 77 75 51 67 52 82 43 78 94 55 56 87 11 96 34 19 37 15 28 83 45 73 41 91 84 23 90 70 76 79 38 27 50 44 25 68 10 88 14 39 49 4 89 40 2 58 59 21 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.3 10 -0.29 11 0.14 17 0.14 18 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 34 0.15 4 -0.05 49 0.15 5 -0.05 50 0.15 57 0.5 6 0.23 7 0.09 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 19 20 21 22 hydrophobe 23 2 0 2 2 2 0 0 1 1