REMARK Name = BDB065187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.400 0.012 0.226 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.419 1.147 -0.126 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -4.264 1.531 0.937 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -5.399 2.402 0.627 0.00 0.00 +0.164 C ATOM 5 C LIG 1 -4.862 3.810 0.843 0.00 0.00 +0.065 C ATOM 6 C LIG 1 -4.034 3.618 2.118 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.578 2.140 2.079 0.00 0.00 +0.140 C ATOM 8 O LIG 1 -3.431 1.731 -1.207 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -6.247 2.178 -0.636 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -6.505 0.851 -0.904 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -5.841 0.152 -0.570 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -6.803 3.105 -1.222 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -7.352 0.436 -1.991 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 -8.795 0.369 -1.563 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -9.758 1.169 -2.196 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -11.093 1.142 -1.778 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -11.489 0.306 -0.727 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -10.535 -0.498 -0.090 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -9.200 -0.467 -0.506 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -12.892 0.241 -0.334 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -13.956 -0.410 -0.941 0.00 0.00 +0.053 A ATOM 22 C LIG 1 -13.918 -1.244 -2.171 0.00 0.00 +0.067 C ATOM 23 N LIG 1 -15.175 -0.257 -0.294 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 -15.024 0.496 0.773 0.00 0.00 +0.156 A ATOM 25 S LIG 1 -13.433 1.061 1.074 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 6 26 ATOM 26 O LIG 1 -4.803 3.853 3.297 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -5.748 3.916 3.067 0.00 0.00 +0.210 HD ENDBRANCH 6 26 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -3.018 -1.039 1.062 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -2.381 -1.536 1.669 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -4.131 -1.738 0.623 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -4.841 -1.319 -0.290 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.461 -3.043 1.296 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -3.418 -3.904 1.968 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -4.434 -3.176 2.800 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -5.474 -3.784 0.677 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 -1.533 -0.532 -0.964 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.703 0.577 -1.640 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -2.350 -1.242 -2.058 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -0.350 -1.853 -0.297 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 0.815 -0.865 0.713 0.00 0.00 +0.073 C BRANCH 40 44 ATOM 41 C LIG 1 4.888 -1.435 1.529 0.00 0.00 +0.003 C ATOM 42 C LIG 1 4.407 -2.179 0.265 0.00 0.00 +0.005 C ATOM 43 C LIG 1 2.889 -2.260 0.211 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.237 -0.862 0.119 0.00 0.00 -0.001 C ATOM 45 C LIG 1 3.103 0.228 0.786 0.00 0.00 +0.004 C ATOM 46 C LIG 1 3.922 -0.311 1.951 0.00 0.00 +0.005 C BRANCH 41 47 ATOM 47 C LIG 1 6.363 -0.968 1.403 0.00 0.00 +0.088 C BRANCH 47 52 ATOM 48 C LIG 1 10.607 1.523 0.545 0.00 0.00 +0.247 C ATOM 49 N LIG 1 9.319 1.015 0.340 0.00 0.00 -0.295 N ATOM 50 C LIG 1 9.081 -0.377 -0.068 0.00 0.00 +0.123 C ATOM 51 C LIG 1 7.663 -0.576 -0.635 0.00 0.00 +0.103 C ATOM 52 N LIG 1 6.578 -0.090 0.243 0.00 0.00 -0.299 NA ATOM 53 C LIG 1 6.847 1.315 0.613 0.00 0.00 +0.103 C ATOM 54 C LIG 1 8.258 1.587 1.172 0.00 0.00 +0.123 C ATOM 55 O LIG 1 10.854 2.409 1.361 0.00 0.00 -0.270 OA BRANCH 48 59 ATOM 56 C LIG 1 13.925 0.021 -1.707 0.00 0.00 +0.120 A ATOM 57 C LIG 1 12.750 0.399 -2.360 0.00 0.00 +0.046 A ATOM 58 C LIG 1 11.657 0.889 -1.640 0.00 0.00 +0.016 A ATOM 59 C LIG 1 11.735 0.986 -0.251 0.00 0.00 +0.037 A ATOM 60 C LIG 1 12.915 0.627 0.409 0.00 0.00 +0.016 A ATOM 61 C LIG 1 14.005 0.136 -0.317 0.00 0.00 +0.046 A BRANCH 56 63 ATOM 62 C LIG 1 16.163 -0.747 -1.927 0.00 0.00 +0.277 C ATOM 63 O LIG 1 14.919 -0.435 -2.533 0.00 0.00 -0.495 OA ENDBRANCH 56 63 ENDBRANCH 48 59 ENDBRANCH 47 52 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 16