REMARK Name = BDB038170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.281 3.643 -2.058 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.014 4.215 -2.443 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.167 3.321 -1.937 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.145 1.939 -2.482 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.231 1.536 -2.863 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.359 2.175 -2.024 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.893 4.261 0.320 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.563 5.519 0.805 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.479 6.336 2.010 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.436 6.092 0.274 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.667 5.500 -0.661 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.031 4.282 -1.085 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.125 3.658 -0.613 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.076 3.630 0.785 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.193 3.787 1.780 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.180 -0.876 1.192 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.028 -1.427 -0.203 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.814 -2.307 -0.564 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.002 -0.926 -1.012 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.237 0.221 -0.601 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.419 0.737 0.690 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.680 1.850 1.133 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.740 2.483 0.311 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.601 1.997 -0.987 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.327 0.883 -1.435 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.398 0.137 1.591 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.796 -1.533 -2.346 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.621 -3.060 -2.304 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.897 -1.129 -3.328 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 10.154 -1.490 1.956 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 10.398 -1.019 3.275 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.144 -3.637 3.603 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.005 -2.864 3.186 0.00 0.00 -0.316 N ATOM 34 H LIG 1 11.684 -2.923 2.221 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 11.533 -1.806 3.931 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.968 -1.508 5.041 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.760 0.977 -1.555 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -3.272 1.208 -1.337 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.813 0.203 -0.305 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -5.316 0.360 -0.114 0.00 0.00 +0.108 C ATOM 41 N LIG 1 -6.028 0.263 -1.390 0.00 0.00 -0.298 N ATOM 42 C LIG 1 -7.359 -0.157 -1.473 0.00 0.00 +0.247 C ATOM 43 O LIG 1 -8.153 0.267 -2.310 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 -5.568 1.194 -2.417 0.00 0.00 +0.108 C ATOM 45 C LIG 1 -4.064 1.075 -2.649 0.00 0.00 +0.024 C BRANCH 42 46 ATOM 46 C LIG 1 -7.849 -1.189 -0.526 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -9.110 -1.019 0.059 0.00 0.00 +0.040 A ATOM 48 C LIG 1 -9.627 -1.984 0.937 0.00 0.00 +0.080 A ATOM 49 C LIG 1 -8.837 -3.115 1.235 0.00 0.00 +0.141 A ATOM 50 C LIG 1 -7.584 -3.290 0.629 0.00 0.00 +0.048 A ATOM 51 C LIG 1 -7.102 -2.341 -0.271 0.00 0.00 +0.017 A BRANCH 48 52 ATOM 52 N LIG 1 -10.923 -1.799 1.519 0.00 0.00 -0.251 N ATOM 53 C LIG 1 -11.856 -2.839 1.529 0.00 0.00 +0.313 C ATOM 54 O LIG 1 -11.725 -3.946 1.010 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 -13.050 -2.545 2.148 0.00 0.00 -0.240 N ATOM 56 H LIG 1 -13.745 -3.275 2.117 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 -13.351 -1.440 2.896 0.00 0.00 +0.222 C ATOM 58 O LIG 1 -14.434 -1.320 3.461 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.252 -0.430 3.039 0.00 0.00 +0.115 C ATOM 60 C LIG 1 -11.402 -0.450 1.787 0.00 0.00 +0.124 C ENDBRANCH 48 52 BRANCH 49 61 ATOM 61 O LIG 1 -9.244 -3.951 2.248 0.00 0.00 -0.493 OA ATOM 62 C LIG 1 -9.142 -5.336 1.918 0.00 0.00 +0.277 C ENDBRANCH 49 61 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12