REMARK Name = BDB037944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.895 -4.251 -1.085 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.590 -4.612 -1.634 0.00 0.00 +0.109 C ATOM 3 C LIG 1 1.591 -3.479 -1.388 0.00 0.00 +0.038 C ATOM 4 C LIG 1 2.123 -2.147 -1.966 0.00 0.00 +0.060 C ATOM 5 C LIG 1 3.536 -1.846 -1.426 0.00 0.00 +0.038 C ATOM 6 C LIG 1 4.473 -3.035 -1.653 0.00 0.00 +0.109 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.201 -3.930 2.253 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.436 -4.846 2.959 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.633 -5.150 4.639 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.504 -5.537 2.229 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.305 -5.357 0.908 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.071 -4.452 0.281 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.006 -3.739 0.930 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.170 -3.160 2.952 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.618 -3.737 3.658 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.959 1.442 -0.729 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.334 1.631 -0.123 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.086 2.487 -0.592 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.688 0.827 0.959 0.00 0.00 -0.308 N ATOM 20 C LIG 1 11.003 1.012 1.548 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.805 -0.156 1.493 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.543 -0.322 0.915 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.663 -1.302 1.403 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.024 -2.156 2.449 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.267 -1.946 3.055 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.153 -0.969 2.579 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.135 0.518 -0.207 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 7.661 2.267 -1.800 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 6.356 2.218 -2.351 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 4.803 3.331 -4.068 0.00 0.00 +0.089 C ATOM 31 C LIG 1 6.204 3.174 -3.532 0.00 0.00 +0.167 C ATOM 32 O LIG 1 7.145 3.772 -4.052 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 N LIG 1 1.250 -0.975 -1.789 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 0.856 -0.645 -0.414 0.00 0.00 +0.103 C ATOM 35 C LIG 1 -0.257 0.400 -0.627 0.00 0.00 +0.072 C ATOM 36 C LIG 1 -1.017 -0.200 -1.816 0.00 0.00 +0.035 C ATOM 37 C LIG 1 0.026 -1.002 -2.593 0.00 0.00 +0.086 C BRANCH 35 38 ATOM 38 N LIG 1 -1.064 0.811 0.548 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -1.544 -0.318 1.346 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -2.176 1.694 0.134 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 C LIG 1 -2.842 2.489 1.274 0.00 0.00 +0.244 C BRANCH 41 42 ATOM 42 O LIG 1 -3.993 3.200 0.796 0.00 0.00 -0.491 OA BRANCH 42 43 ATOM 43 C LIG 1 -5.187 2.534 0.727 0.00 0.00 +0.121 A ATOM 44 C LIG 1 -6.274 3.340 0.350 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -7.525 2.758 0.230 0.00 0.00 -0.015 A ATOM 46 C LIG 1 -8.841 3.370 -0.115 0.00 0.00 +0.144 C ATOM 47 N LIG 1 -9.730 2.217 -0.161 0.00 0.00 -0.282 N ATOM 48 C LIG 1 -9.100 1.060 0.275 0.00 0.00 +0.248 C ATOM 49 O LIG 1 -9.584 -0.035 0.484 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -7.688 1.399 0.476 0.00 0.00 +0.042 A ATOM 51 C LIG 1 -6.646 0.580 0.859 0.00 0.00 +0.017 A ATOM 52 C LIG 1 -5.382 1.162 0.987 0.00 0.00 +0.046 A BRANCH 47 53 ATOM 53 C LIG 1 -11.180 2.372 -0.241 0.00 0.00 +0.163 C ATOM 54 C LIG 1 -11.799 2.461 1.164 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.209 2.936 2.134 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.115 2.070 1.273 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.520 2.122 2.196 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.939 1.599 0.284 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -15.106 1.304 0.518 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.360 1.539 -1.109 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.862 1.284 -1.069 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 4 33 TORSDOF 13