60187465 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 9 8 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 27 27 27 28 29 29 30 30 30 31 31 32 32 33 34 34 34 28 19 54 18 26 34 9 10 18 11 14 17 13 16 21 9 10 11 12 35 36 37 38 39 40 13 15 14 19 41 16 20 23 24 42 43 22 44 45 25 46 47 48 49 27 50 51 26 52 28 29 26 53 30 55 56 31 32 57 58 59 60 33 61 33 62 63 64 65 66 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 13 19 41 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.3588 -2.795 3.5381 3.2643 2.3075 -1.8913 -0.5511 0.6367 1.0268 1.9707 -0.592 0.5127 -0.6941 -1.9501 1.4319 0.7349 -2.2921 3.4346 -2.2126 2.7754 -1.5893 4.5769 1.3223 -3.7702 3.3732 2.6564 5.7801 -4.2278 -4.6824 6.9469 -5.5977 -6.0525 -6.5102 2.4777 1.1089 0.4673 1.8898 2.6587 -0.4634 -0.6343 -2.7932 -2.0917 -1.7114 -2.9327 -1.3 3.3569 -1.5109 -2.5726 -1.4548 4.841 4.2494 0.7253 4.4106 -2.9609 6.1173 5.5007 -4.3414 7.2856 7.7894 6.6607 -5.9536 -6.7628 -7.5768 3.1166 1.6306 2.1669 -0.1473 -1.7711 3.1694 -4.9036 2.2406 1.2386 -2.2417 1.2436 1.9411 1.7494 1.8451 -0.3055 -0.8993 -0.2249 -1.2995 -2.5143 1.5842 2.8034 -0.4912 -1.3191 -3.2475 2.9432 -3.7395 1.3949 -2.5381 -3.7291 3.5757 0.5257 2.0906 3.7983 0.352 1.917 1.0477 -6.0889 1.3029 2.8461 2.5578 0.9898 1.7115 2.9327 -0.6505 2.6466 1.0288 0.2294 -0.4522 -0.4052 -3.7477 -2.7955 -3.9703 1.9517 3.5641 -4.6385 -2.5463 -1.9284 2.9418 4.5425 2.7755 2.8505 4.2524 4.4653 -0.325 2.4595 0.9126 -6.9252 -6.0696 -6.2841 -2.3553 2.8296 -1.7977 -0.9345 -0.0957 0.9795 0.5701 0.6246 -0.7033 1.2247 1.3549 0.5034 0.7812 1.2266 0.0904 0.1484 -0.3833 -0.628 2.7133 -0.3371 0.6459 0.3424 -0.1895 -0.5981 -0.6776 -0.6029 -0.3373 -1.5883 0.1952 0.6147 -1.7852 -0.0017 -0.9919 -0.8377 -1.5879 -0.9584 1.9588 1.6048 2.4377 1.2115 0.6716 -0.5788 -1.1295 3.117 3.3183 -0.4068 1.6139 0.5133 -0.1631 0.727 1.184 -0.1105 -1.0031 3.7746 -1.1669 -0.7744 0.9671 1.0449 0.0838 1.4341 -2.5561 0.6152 -1.1453 -1.1401 -1.5319 0.1944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396634900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18267883846725699534 10305334 12 17531513395679800520 105312 117 18262798613283192652 10930396 42 17973977615595407026 11045515 52 17761212111528236804 11135609 187 18341044194121762032 11477941 20 17549544007970892966 11578080 2 17896340119334304319 11763715 3 16987718978770236674 12597179 24 18260265291094922225 13149001 5 18042137457464619531 13540713 4 18115045055621389243 14068700 675 17770495335720723842 14713325 29 17972314290086841995 15324884 4 17750821911993920987 15361156 5 17043479448469717838 15439362 3 18338232670017259557 15775530 1 18115046172080855387 167882 2 18410856534123381864 19319366 153 18272080621550964213 20554085 129 18058714919063233160 20775438 99 18267562716126703983 21033648 144 18041267850724785541 22182313 1 18114764697225424881 23559900 14 18337957779330681618 25223398 141 17974285735647088776 4015057 19 18119262661581578347 4017518 198 18340771542241409644 4409770 3 17905886229795165794 4516262 110 18411411818183601373 45266715 3 18272097110790406292 46194498 28 18262223418868296525 504843 32 18117274981171702194 5080951 261 17414437509201904468 5085150 59 18267572693298107624 6669772 16 18411419526773138990 6691757 9 18128256895348469792 6898599 12 17831303070919487844 70251023 43 18196931076804912537 9981440 41 18265331879404162608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 12.29 6.77 1.77 5.04 8.7 0.6 -14.57 -4.44 -13.6 -1.68 1.96 0.15 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1434.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 30 28 23 33 20 11 12 46 34 41 25 49 43 3 18 32 16 39 14 15 19 47 40 29 13 35 48 37 21 50 24 44 4 38 27 8 2 22 10 36 7 31 5 42 26 45 6 17 9 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 0.06 23 -0.15 24 -0.14 25 -0.15 26 0.08 28 0.19 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 46 0.15 5 -0.51 52 0.15 53 0.15 54 0.4 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 23 25 26 rings 6 24 28 29 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 1 0 0 0 0 0 1 1