5469789 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 17 17 18 18 14 40 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 11 35 12 36 37 13 15 16 17 38 16 18 39 41 42 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 3 1 1 1 1 3 2 1 1 1 14 1 17 16 38 2 1 9 7 34 10 11 35 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 3.8855 -0.8519 -1.6809 0.6059 -3.1391 1.4417 -4.0076 2.8585 -4.1434 -3.8197 -3.2835 -1.8171 -0.6181 3.4125 0.7509 1.9486 3.8296 4.628 -0.8753 -1.314 -1.6494 -1.2161 1.0637 0.6252 -3.6002 -3.1512 1.4759 0.9723 -5.0128 -3.6034 3.4368 2.8565 3.3692 -4.5361 -3.9528 -3.5988 -3.7019 3.8485 3.4725 3.5459 4.9005 5.0207 2.4416 -2.8924 -1.6056 -2.6637 -1.8288 -3.9448 -0.5666 -3.6812 0.1069 1.3899 2.309 2.2415 2.1794 1.9154 2.096 2.0146 0.4794 0.0096 -3.3519 -3.6082 -1.1512 -0.8928 -1.9351 -2.2156 -2.5518 -2.2969 -4.3678 -4.6921 -0.8536 0.081 -4.6104 -3.2789 -2.9659 -0.4833 1.7961 3.3301 2.116 2.5225 -0.2169 1.8851 -1.0399 0.6564 1.1424 -0.1681 -0.189 0.2447 -0.6122 0.2469 -0.6676 0.7337 0.6671 0.8882 -0.1664 -0.1789 -0.1764 -0.0944 -0.1575 -0.1314 -0.2077 -1.1735 -1.164 0.5227 0.8081 -0.8805 -0.436 1.246 0.0734 -1.6047 -0.7636 0.8969 -1.0005 -1.449 0.7366 1.7518 0.0817 1.4908 1.8878 0.0818 -1.1581 -0.8949 0.5484 1.8647 -1.1986 -1.9501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053765D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17905325126535380455 11458722 379 18411143549391542277 12038231 1 18338236084589710078 14022349 108 18267598905462390025 14251740 79 18201455661442154736 14251757 5 17830754401509818316 15006816 218 18410858728719638909 16120349 306 18338788017730458848 16719943 64 18264486351263540762 17093844 170 18339637970990264740 18336668 15 17753900402844776734 19591789 44 18410577283786580820 21673915 165 18341048630922763612 338550 245 18262522490320620230 5282940 2 18336831892102921195 57091435 65 18336546002079224034 59755656 215 18408886235573143509 6433294 58 18266460902021169958 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.56 9.04 5.37 0.91 1.29 4.37 -0.02 -2.76 0.12 3.33 -0.77 0.19 -0.03 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 685.657 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 70 8 647 112 646 19 126 444 498 193 632 110 311 395 476 349 66 219 468 44 531 16 46 472 82 197 547 438 433 490 504 11 228 109 217 622 54 525 419 118 79 128 95 635 225 161 108 452 72 393 397 518 88 14 259 636 629 343 187 103 481 309 4 137 667 290 101 80 2 277 358 247 45 293 91 15 553 570 177 604 189 49 497 429 6 244 561 65 142 610 43 61 345 337 179 30 542 470 351 252 57 7 323 534 87 554 37 130 52 39 3 35 569 638 529 120 50 624 51 93 5 12 38 20 22 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 10 -0.29 11 0.34 12 -0.2 14 0.62 16 -0.2 17 -0.29 18 -0.3 34 0.15 35 0.15 39 0.15 40 0.4 41 0.15 42 0.15 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 8 hydrophobe 18 1 1 0 1 1 0 0 1 1