246983 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 6 6 6 6 6 6 6 6 6 6 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 20 72 3 4 10 18 6 9 19 11 17 32 7 8 16 22 8 14 13 15 33 12 11 34 35 12 36 37 38 39 40 41 20 23 24 15 42 43 44 45 21 46 47 25 26 48 49 50 51 52 53 54 21 55 56 57 58 59 60 61 62 63 64 65 66 27 67 68 69 70 71 28 73 74 29 75 30 31 76 77 78 79 80 81 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 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 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 2 3 4 10 18 1 1 3 2 9 6 19 2 1 4 2 17 11 32 2 1 5 7 8 16 22 1 1 7 5 15 13 33 2 1 17 4 25 26 48 1 1 20 1 21 13 55 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -6.4759 1.1123 0.4652 2.6215 -3.2562 -1.0507 -3.908 -1.7028 1.2728 0.6113 2.71 -0.9311 -5.4886 -1.7547 -3.2387 -3.8097 3.583 0.764 0.7113 -6.1046 -5.1497 -3.5517 -5.9313 -6.0736 5.0599 3.3872 5.5703 7.0282 7.5917 9.0872 6.8513 2.8867 -3.6279 1.2569 0.8883 0.9716 0.9618 3.1099 3.3662 -1.2305 -1.2235 -1.6434 -1.2788 -3.6998 -3.3564 -3.106 -3.8974 3.3952 -0.3108 1.2234 1.0992 0.2395 1.7711 0.2889 -7.0324 -5.6173 -4.9566 -3.1358 -4.6137 -3.1189 -7.0234 -5.5281 -5.5987 -7.1691 -5.7362 -5.8041 5.2165 5.6845 3.2686 2.5446 4.2575 -6.8859 5.4351 4.9929 7.6887 9.5985 9.4785 9.3507 7.1877 5.7704 7.0359 1.4137 0.6203 -0.7497 0.2892 0.5861 -0.6692 -0.8409 0.4785 -1.7077 1.6901 -1.141 1.7538 -0.8806 -1.927 -1.7559 1.371 1.2613 1.0754 -1.1967 0.334 0.8832 1.3657 -2.1654 -1.0094 0.8425 2.6684 0.7904 0.4347 -0.7883 -0.9341 -2.0924 0.2398 -1.2674 -2.745 -1.7167 1.4926 2.695 -1.1561 -1.7625 2.0902 2.5511 -2.6816 -2.3346 -2.7496 -1.3534 1.3188 2.4369 1.3046 1.0671 0.435 2.0973 -0.5268 -1.2669 -2.1948 0.0215 1.7182 0.1074 2.3791 1.4948 0.874 -2.2633 -3.0718 -2.1498 -0.97 -0.2139 -1.963 -0.1334 1.5459 2.666 3.1861 3.2972 2.1014 1.7604 0.0719 1.2995 0.0322 -1.4577 -1.509 -2.6602 -1.9607 -2.6934 0.0126 0.4367 0.0351 0.3461 -0.0938 0.1722 -0.1065 -0.1545 0.9356 -0.533 0.9307 -0.5426 -0.0735 0.6164 0.9269 -1.3233 1.0195 1.8908 -1.4398 -0.8391 -1.8907 1.2111 -0.8342 1.3495 0.8557 0.4432 -0.5912 -0.68 -0.6879 -0.7914 -0.6004 -0.7163 -1.0853 0.583 1.9622 -1.5497 -0.2939 1.9507 0.3114 -1.5402 0.1506 -0.1721 1.5145 0.935 1.9392 -2.1632 -1.0747 2.0992 2.093 2.6508 2.0897 -2.1669 -1.7005 -1.6137 -1.3338 -2.4276 -2.6424 1.1807 1.4048 2.0892 -0.8395 -0.371 -1.8781 1.3214 2.0166 1.8165 1.3318 1.4237 -0.6448 0.9043 0.6688 -0.5392 -1.0826 -1.1816 -0.7345 -0.8564 0.087 -1.6854 0.2734 -0.5079 -1.4969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003C4C700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.7805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16732981999429098221 10076449 9 18411144645388982688 10670039 82 18411982421362068264 11315181 36 18272374182613118137 11578080 2 16952233340447726255 12011746 2 18409162229432982425 12166972 35 18341896337376968448 12236239 1 14836125489391436761 13224815 77 18342171185941067483 13782708 43 18131631222627775446 14294032 229 17677891232514884348 14856354 85 16081093714072683259 14955137 171 18270964655977660992 15021287 119 15554444123856508457 15064981 113 17488166107754049325 15064986 266 18261671494654729039 15131766 46 15552164927053565632 15183329 4 18410014313175948666 15352257 5 18412266129995839078 18608769 82 17968106369025536019 18681886 176 18339072799990333384 19611394 137 17096666463862907337 20105231 36 18041007257815862419 21033648 29 18270101531292510457 21267235 1 18334861649081088187 21279426 13 18408603678232902040 21682296 61 18131641054282611318 21781051 124 18114184151192139730 21792961 116 18408889512749358258 23559900 14 18411414050800911528 23569917 315 18199754807244322823 23569943 247 17845936208742515382 23576562 1 17386855086949779356 3004659 81 18333734620689739648 335352 9 18335419066910897509 3383291 50 18060699494717707358 350125 39 18335135384268307521 3545911 37 18334292089183521785 4169191 19 11025798686899888006 4339292 15 14620500260770454821 437815 12 18272373066713054784 5104073 3 18187075136431096001 5265222 85 18114186397111745194 59755656 215 18260827094803817338 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 20.26 2.27 1.39 25.4 0.02 -0.01 5.34 6.24 0.05 -0.08 -0.69 -0.12 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1317.502 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 3 7 8 5 6 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 12 0.14 14 0.14 20 0.28 27 0.14 28 -0.29 29 -0.28 3 0.14 30 0.14 31 0.14 5 0.14 6 -0.28 72 0.4 75 0.15 8 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 13 23 24 hydrophobe 3 29 30 31 hydrophobe 4 17 25 27 28 hydrophobe 5 2 3 4 9 11 rings 6 2 3 6 8 10 12 rings 6 5 6 7 8 14 15 rings 6 5 7 13 16 20 21 rings 31 7 7 0 0 0 0 0 1 1