430245 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 7 16 14 36 19 37 8 13 31 6 7 9 10 8 15 21 14 22 11 23 12 16 13 24 25 12 26 27 18 28 29 17 30 17 32 19 33 20 34 20 35 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 2 1 2 1 2 1 1 1 5 6 7 9 10 3 1 6 5 8 15 21 3 1 7 1 5 14 22 3 1 8 4 6 11 23 3 1 14 2 7 17 30 3 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 1.387 -0.4524 3.9712 -2.696 -0.7545 -1.9433 -0.0234 -2.233 0.3954 -1.1922 -1.0297 0.321 -1.7556 -0.0306 -1.7334 1.5862 -0.892 1.5303 2.7906 2.7545 -2.8285 -0.4073 -3.075 -1.966 -0.3624 -1.0574 -1.1431 -0.9347 -2.2686 0.9933 -2.914 -2.3346 -0.8197 1.5403 3.6845 -0.4001 3.7845 1.3017 3.8701 0.1232 -1.8767 0.295 0.2588 1.6385 -1.2422 -0.462 -0.361 -2.0084 -1.563 -1.776 2.5734 1.1058 0.1265 2.1479 -2.137 -0.4313 -1.5832 0.6877 2.17 -1.3134 0.2632 -0.4142 -1.832 -3.0891 -2.4886 -2.091 2.6967 -2.8578 0.8974 2.7373 -3.0048 -2.0479 4.4702 0.9132 1.142 0.0394 0.4625 0.6546 0.657 -0.3079 0.8485 -0.5976 0.086 1.9847 -1.2374 -0.7456 1.7723 -0.3917 -1.5295 0.4576 -1.5479 -1.1377 0.0949 -0.7042 0.1866 1.7282 -1.298 2.4512 2.7011 -2.3207 -1.0878 1.6302 2.6881 -0.7658 0.4835 -2.4099 -2.4586 -1.7918 -1.0241 -0.7243 0.9991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000690A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.8958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17488454179346520421 10948715 1 17255977666658842116 11578080 2 15837281279705157849 12035758 1 18408880742120055057 12403814 3 18338792429115304898 12423570 1 12908504541789379779 13024252 1 17022905618506783083 13140716 1 18411973685218870072 13172582 1 18128820922446858978 13299463 15 17914598484849949908 141345 1 12303864444542700479 14142880 1 18201441354658191776 14181834 199 17907303504494090087 144361 1 17980457272827676099 14817 1 16484199862123533361 15881359 60 17984954193775821338 16945 1 18051116013133771519 19765921 60 17039796062755987708 19868273 325 18408323310656185782 21524375 3 17325211723442335220 22344851 341 17256523020321110281 2334 1 18054210292589803864 23419403 2 14899664149063398186 23493267 7 18188767228701575922 23557571 272 18334021570905695220 23559900 14 18195229033269644618 238 59 16821065812359663325 25 1 16826163135480798588 2748010 2 18198040651214093300 576247 118 18043555955954662763 5845 1 11355287399243464689 81228 2 18116169782527392841 9981440 41 17982424046312519570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 3.65 3.16 1.61 3.53 1.85 0.24 -0.89 -0.1 -1.47 -0.36 -0.68 -0.31 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 2 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 11 0.14 12 -0.14 13 0.27 14 0.42 15 -0.29 16 0.08 17 -0.29 18 -0.15 19 0.08 2 -0.68 20 -0.15 3 -0.53 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.45 4 -0.9 5 0.14 6 0.14 7 0.28 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 5 1 5 7 9 16 rings 6 4 5 6 8 10 13 rings 6 5 6 7 14 15 17 rings 6 5 6 8 9 11 12 rings 6 9 12 16 18 19 20 rings 20 5 0 5 0 0 0 0 1 3