50884361 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 35 16 8 8 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 18 18 19 19 20 20 21 22 22 22 24 24 24 25 25 26 26 17 10 13 12 22 8 24 11 13 23 9 14 15 9 12 27 11 18 19 17 16 16 28 17 29 23 20 30 21 31 21 32 33 25 34 35 36 37 38 26 39 40 41 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 14 7 28 16 13 23 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 -3.6445 3.3944 -3.7302 -1.9372 2.1784 3.88 -0.4263 -1.747 -0.6356 3.4456 2.737 -2.6489 2.46 0.7466 -1.3283 2.0568 -2.4396 4.0681 2.6497 3.9665 3.267 -4.9176 3.0539 -1.3504 -5.9574 -7.141 0.0509 0.5215 -1.1613 4.6158 2.1054 4.441 3.1985 -5.2601 -4.7129 -0.262 -1.7596 -1.5885 -5.7305 -7.4166 -7.856 1.3535 0.2016 -0.6959 -0.9763 0.1289 4.1143 1.8096 -0.0155 0.8226 -1.2797 -1.1254 0.1334 0.9014 2.6906 1.9585 2.2477 1.1203 -2.491 -2.224 -3.5624 -3.4329 -0.2665 3.3058 -2.2528 -1.3276 -1.1381 0.7033 3.752 2.729 -2.5995 -2.1338 -4.5089 -4.2771 0.6877 -0.1182 -2.1658 -2.6956 -2.9072 -2.3085 -0.1785 -1.9505 2.4946 -1.2658 0.157 -1.9143 1.0076 -0.4022 -0.0944 -0.9672 -1.0576 -0.3849 0.8104 0.0863 -0.0157 -0.1896 0.9592 -0.1639 1.0495 -0.7268 1.6929 0.1641 1.3588 -0.5042 -0.2984 -1.6689 -0.3601 0.2336 -1.8928 -0.2741 1.7093 -1.6579 2.6287 -0.0816 2.0394 -0.0881 -1.5713 -1.5892 -0.7554 -2.5119 -0.7695 0.6567 0.3049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 03086F0900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17968650524154805524 117089 54 18125734382707647455 12107183 9 18124886659869593785 12422481 6 17703237192175308767 12553582 1 18192994807987114290 12633257 1 18056771926954251713 12788726 201 17488758890391987793 12839892 36 17775011133656276591 13009979 54 17988083270840309832 13533116 47 18340770433612306761 13583140 156 18121225548263098761 13785724 45 18198069084024434167 15537594 2 18193576483908268770 15927050 60 18123470746005649263 17349148 13 17918274255986655037 1813 80 18267307538891010534 19319366 153 18196654218549033372 20291156 8 18119812413596020002 20645477 70 18261669354680054957 20775438 99 18116420630462490739 21033648 29 15267059177810074793 21133410 230 15244021900952599937 21285901 2 17095793404354203261 21421861 104 18339069492907544356 21731516 1 18264202505290692276 25222932 49 17912363431557396551 345986 75 18202562856850657353 34797466 226 16515689983313623855 465052 167 18412831287430607823 56633871 153 17910120101276702899 70251023 43 18261674774749194393 7097593 13 18343302539850214784 7970288 3 18192991517520868090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.16 11.59 4.38 1.67 16.55 1.12 -0.53 -7.51 -0.59 -6.89 -0.28 0.69 -0.42 -2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.327 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 91 87 59 21 58 65 98 84 107 32 31 16 64 35 104 49 103 95 24 19 66 94 40 102 52 106 42 47 15 26 8 92 38 18 60 83 5 69 82 71 93 72 29 53 51 100 67 28 97 41 86 54 34 46 90 7 89 108 70 57 37 39 75 10 36 3 81 99 78 56 9 62 109 88 13 105 14 63 23 85 55 76 80 50 11 20 68 2 25 33 77 4 45 96 30 12 22 27 17 6 79 44 73 74 43 61 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 0.04 11 0.23 12 0.08 13 0.33 14 -0.18 15 -0.15 16 0.11 17 0.11 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.42 23 0.49 24 0.28 25 -0.29 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.56 7 0.03 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 5 10 11 13 rings 6 10 11 18 19 20 21 rings 6 7 8 9 12 15 17 rings 26 0 0 0 1 1 0 0 1 1