8071035 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 11 17 19 9 13 18 21 18 20 16 19 38 19 20 39 10 14 15 11 28 29 12 13 16 30 31 32 33 34 35 36 37 17 18 22 40 41 42 23 24 25 43 26 44 27 45 27 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 41 42 43 44 45 46 47 -3.4958 -0.079 -3.7432 0.3441 -1.4214 2.4102 -0.0833 1.9579 -4.9256 -5.0282 -3.7001 -2.5111 -2.4907 -4.9487 -6.1145 -1.4021 -1.7958 -1.0019 0.5741 2.7792 1.2418 4.2194 5.0119 4.78 6.3648 6.1329 6.9252 -5.3055 -5.8053 -2.2947 -1.7225 -4.7907 -4.1575 -5.9046 -6.0607 -7.0711 -6.1036 0.5525 2.3891 1.18 1.011 2.2582 4.5923 4.2116 6.9817 6.5721 7.979 -2.0843 1.6493 2.3281 -2.7974 -4.2603 -0.5877 -0.1883 0.8391 1.7657 0.2496 -0.4053 0.2883 1.7752 2.0413 2.4937 -0.5901 -1.9105 -3.0871 0.7039 0.2221 -3.9004 0.5766 0.5165 0.9693 0.8491 1.3018 1.2417 0.1116 -0.2223 2.2376 2.1099 3.1071 1.5039 1.7424 3.5718 2.1207 2.3742 -0.8768 1.525 -4.5718 -4.4348 -3.5034 0.2173 0.9945 0.803 1.5993 1.4989 0.1591 -2.0983 0.7904 -0.2521 -0.1986 1.1638 -0.0145 -0.6393 0.1785 0.4981 0.3028 0.2515 0.3426 -1.3338 0.8212 0.0817 0.0171 -0.1476 -0.8745 0.3184 -0.4217 0.2448 1.3912 -0.9706 1.3223 -1.0395 0.107 1.5517 -0.1142 -0.6223 1.047 -1.5344 -1.8662 -1.7773 0.6301 0.4409 1.9108 0.3812 -1.2517 0.4397 -1.3477 -0.4872 2.3481 -1.8954 2.2149 -1.9874 0.0527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007B277B00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.4027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17691687109920072495 11135609 187 18338507527488493309 12107183 9 18264198124767332226 12236239 1 17967814976910861248 12390115 104 18272380762761335811 12422481 6 17822005355258553766 12597179 24 18201723933578699718 12616971 3 17313098683856052428 13140716 1 17832714839337936571 13540713 4 18267324066184518203 14068700 675 18051401061951015167 14294032 229 18272091626291436795 14466204 15 18410011026672009545 14790565 3 18408608054356521652 14840074 17 17748830730579667532 15042514 8 18049448338143570939 15230672 131 18410296883686675486 15420108 30 18410847729651850455 15927050 60 18341895181925679975 16110190 28 17967533493080608436 17980427 23 17895201025567535933 20511986 3 17894899759418967856 20554085 129 18130210576157952681 21033648 29 18059001886996647088 21279426 13 18201168676407713854 23522609 53 17749970945955964540 23559900 14 18200612314759544916 3411729 13 18335703771777251139 4015057 19 16056312955249211290 5104073 3 18263654957438193955 5265222 85 18196945589815722076 5385378 56 18267874891185890929 58260988 114 16371578136284780379 59755656 520 18341325630574758964 6327066 14 18335414630763997445 7064713 232 18409164437462826092 7226269 152 18202849854860405145 9981440 41 18409454674400090267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 15.3 3.84 1.26 16.26 5.03 0.29 -13.02 -3.47 -3.9 0.63 0.72 -0.71 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 40 53 58 13 46 10 43 20 11 55 56 50 31 26 54 48 37 59 12 3 41 61 47 7 52 32 24 25 33 35 28 2 29 49 34 17 36 15 38 18 44 19 42 22 60 39 8 1 57 6 51 9 30 4 14 27 45 16 23 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.18 11 -0.14 12 -0.18 13 0.46 16 0.06 17 -0.05 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.28 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 38 0.37 39 0.37 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 22 23 24 25 26 27 rings 6 3 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 8