62378783 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 21 21 21 8 11 9 7 9 28 14 21 34 14 17 7 8 22 23 24 25 26 27 10 12 13 15 16 14 29 17 30 18 31 19 32 33 20 35 20 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 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 3.0864 -2.0937 -0.325 -2.2912 -4.1931 1.4181 0.6458 2.1712 -1.6355 -2.5226 3.3932 -1.9843 -3.8953 -2.8545 3.3731 3.7257 -4.68 3.6854 4.038 4.0178 -3.0795 0.7346 2.1332 1.3214 0.1357 1.4423 2.7313 -0.026 -0.9239 -4.3548 3.1476 3.7423 -5.756 -1.2876 3.6761 4.297 4.2624 -3.8092 -2.4358 -3.61 1.4367 3.1106 1.7944 -2.8093 -1.4171 3.0538 2.8499 1.8047 2.0151 0.8237 0.105 -0.4448 0.9731 -1.523 -0.7068 -0.4385 -0.1684 -2.0621 -1.7936 -2.6055 -3.9979 3.361 3.8708 2.5972 3.7813 1.0127 2.0262 0.8731 -0.6069 1.9439 -0.3181 0.1892 -0.1062 -2.8968 -2.6934 -2.2168 -3.6604 -3.9673 -4.8679 -4.149 -0.0788 -0.1833 0.5385 -0.2813 0.0654 -0.6608 0.636 -1.1023 0.1305 0.1078 0.0259 -0.0778 0.2722 -0.091 -1.1082 1.2668 0.2434 -1.0015 1.3735 0.2394 -0.3144 -1.461 -0.5065 1.46 0.9063 -1.3158 -2.0182 0.8395 -0.241 0.4236 -2.0968 2.1535 0.3679 -0.1629 -1.8853 2.3397 0.3223 -1.1301 -0.4781 0.6313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B7D31F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18196660811207534951 12038231 1 17690846661722909718 12422481 6 18126592045437914697 12553582 1 18412266142210412244 12596599 1 18272666648437675602 12633257 1 18341624667820448757 13122387 1 18410856581363150118 13828863 39 16341138170060561328 15003188 105 17975690916013461022 15352361 1 18410856521328001256 15537594 2 18264226852906281961 17492 89 18337956804220643942 19026451 147 17694472125285529166 20291156 8 18336549326547356760 20403669 9 18341050726866420783 20775530 9 18411136918273273414 21315759 227 18042963370690307090 23559900 14 18343591728471813644 314173 41 18410862083247592948 339767 52 18336253579357106106 3680242 22 18337963285689556787 4283 87 18335697299224450186 463206 1 18336834194347596154 5309563 4 17256535639078178411 556388 4 18122341547610934511 602551 16 17979916008971266738 6433294 58 18195249042488165026 6823239 73 18058751164186118878 7097593 13 18410574032480572236 9795274 37 18117841229243775794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 9.98 4.56 1.02 0.07 0.89 -0.05 6.58 -0.87 -1.29 0.5 1.21 0.1 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 846.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 59 81 23 62 92 49 7 68 11 57 43 14 40 89 107 58 108 48 8 101 22 44 109 54 50 110 24 31 47 37 35 90 106 66 80 77 28 63 21 95 17 74 18 83 98 103 51 38 4 65 72 41 75 61 97 85 76 12 30 46 69 6 55 64 53 71 32 25 34 15 100 56 94 67 105 16 73 52 79 29 87 2 45 84 13 60 9 93 82 102 88 91 104 27 36 70 96 19 86 10 99 78 20 42 26 3 5 33 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.09 11 0.08 12 -0.15 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.37 28 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.87 5 -0.62 7 0.3 8 0.28 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 14 cation 6 11 15 16 18 19 20 rings 6 5 10 12 13 14 17 rings 21 0 0 0 0 0 0 0 1 4