REMARK Name = BDB036128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.417 0.621 1.875 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -3.061 -0.108 3.063 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.624 -0.184 2.505 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.538 0.122 3.536 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.831 0.155 2.850 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.149 -1.071 2.102 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.089 -1.394 1.136 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.308 -1.485 1.758 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.059 1.012 1.620 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.720 2.397 0.762 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -4.551 1.463 1.787 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -5.498 1.331 2.745 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -6.551 2.158 2.646 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.726 3.104 1.703 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.790 3.228 0.738 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -3.760 2.500 -0.238 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.930 2.462 -2.365 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.169 3.127 -1.391 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.763 4.448 -1.601 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.170 5.117 -2.756 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.970 4.462 -3.690 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.365 5.117 -4.789 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.361 3.142 -3.506 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -4.387 0.043 -2.216 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.353 1.062 -2.182 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.550 0.864 -1.994 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.063 0.219 -2.864 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -3.164 0.175 -4.393 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -1.992 -0.758 -2.379 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -5.425 -2.068 -3.073 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.872 -1.302 -1.883 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 1.503 -2.203 2.971 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 2.968 -2.669 2.788 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.984 -1.611 3.257 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.377 -1.924 2.719 0.00 0.00 +0.007 C ATOM 36 C LIG 1 5.430 -1.809 1.179 0.00 0.00 -0.022 C ATOM 37 C LIG 1 5.880 -0.398 0.732 0.00 0.00 +0.020 C ATOM 38 C LIG 1 6.380 -0.576 -0.707 0.00 0.00 +0.081 C ATOM 39 C LIG 1 6.978 -1.958 -0.637 0.00 0.00 +0.139 C ATOM 40 O LIG 1 7.730 -2.428 -1.482 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 6.556 -2.699 0.610 0.00 0.00 +0.081 C ATOM 42 C LIG 1 4.060 -2.165 0.534 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.278 -3.180 1.365 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 7.400 0.463 -1.137 0.00 0.00 +0.170 C BRANCH 44 45 ATOM 45 O LIG 1 6.827 1.763 -0.999 0.00 0.00 -0.382 OA ATOM 46 C LIG 1 7.720 2.779 -1.439 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 10