REMARK Name = BDB029169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.331 0.635 2.017 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.821 1.542 1.118 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.717 0.890 0.299 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.365 1.650 -0.749 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.986 2.998 -0.760 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.059 3.510 0.138 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.576 3.852 -1.768 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.161 1.156 -1.543 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.774 -0.469 0.710 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.450 2.843 1.074 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.901 -0.593 1.779 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.566 -1.573 0.202 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.971 -2.779 -0.184 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.642 -2.945 -0.094 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.748 -3.825 -0.674 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.154 -4.976 -1.028 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.131 -3.690 -0.791 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.738 -2.482 -0.428 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.956 -1.435 0.083 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.197 -2.251 -0.551 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.805 -1.523 0.219 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.832 -2.883 -1.589 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.305 -3.097 -2.431 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.781 -2.559 -1.747 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.839 -4.774 -1.243 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.789 -4.634 -1.060 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.388 0.938 3.077 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.603 1.935 1.760 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.367 2.534 1.437 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.951 0.887 2.596 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.204 -0.015 2.970 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.055 1.779 0.929 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.157 2.782 0.032 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.042 3.476 -0.287 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.793 3.229 0.252 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.542 4.197 -0.247 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.669 2.201 1.188 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.824 1.490 1.531 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 5.933 2.748 1.768 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.498 1.617 0.832 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.200 1.063 1.298 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.090 -0.411 1.212 0.00 0.00 +0.122 C ATOM 43 C LIG 1 4.843 -0.953 -0.027 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.298 -0.649 -0.060 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 6.591 0.509 0.822 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 6.771 -0.406 -1.435 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 7.124 -1.673 -2.231 0.00 0.00 +0.003 C ATOM 48 C LIG 1 6.126 -2.838 -2.448 0.00 0.00 +0.005 C ATOM 49 C LIG 1 6.883 -3.638 -1.371 0.00 0.00 +0.001 C ATOM 50 C LIG 1 8.086 -2.700 -1.579 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9