REMARK Name = BDB043278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 -1.444 -0.904 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.120 -0.034 -0.959 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -2.472 -0.005 -0.665 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.897 -0.850 -0.297 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.477 0.977 -1.248 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.166 1.243 -0.333 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.477 1.361 -1.146 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.303 1.763 -2.627 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.669 2.109 -3.238 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.551 2.637 -4.671 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.361 2.064 -5.439 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.995 0.674 -4.944 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.598 0.681 -3.467 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.492 1.244 1.194 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.250 0.070 1.511 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.174 0.242 1.261 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.227 1.361 2.090 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -1.702 2.689 1.956 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.213 3.281 2.533 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.505 1.097 3.583 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -2.552 -0.405 3.949 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -1.232 -0.855 4.580 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.713 -0.692 4.905 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 0.962 -1.377 -0.810 0.00 0.00 -0.294 N ATOM 25 H LIG 1 1.465 -1.156 -1.659 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.543 -1.034 0.388 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.892 -0.907 1.427 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.062 -0.805 0.348 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.436 -0.117 1.630 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 2.582 0.190 2.114 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.473 1.173 1.417 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.664 2.312 1.072 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.559 0.727 0.577 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.049 1.356 2.977 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 5.887 0.246 3.508 0.00 0.00 +0.138 C ATOM 36 C LIG 1 6.585 0.697 4.796 0.00 0.00 +0.177 C ATOM 37 O LIG 1 5.638 1.147 5.780 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 4.885 2.258 5.269 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.104 1.868 4.006 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.821 -2.136 0.272 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.940 -2.683 -1.131 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.169 -3.781 -1.534 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.282 -4.286 -2.830 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.167 -3.700 -3.731 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.938 -2.607 -3.340 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.826 -2.099 -2.045 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 S LIG 1 -0.955 -2.450 -2.346 0.00 0.00 -0.130 S BRANCH 47 49 ATOM 48 C LIG 1 0.763 -1.926 -4.442 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -0.467 -1.379 -3.741 0.00 0.00 +0.068 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19