REMARK Name = BDB020453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.796 0.293 -0.767 0.00 0.00 +0.036 A ATOM 2 C LIG 1 4.809 0.721 0.129 0.00 0.00 +0.053 A ATOM 3 C LIG 1 3.545 0.108 0.101 0.00 0.00 +0.091 A ATOM 4 N LIG 1 2.434 0.360 0.873 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.510 -0.474 0.448 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.094 -0.570 0.933 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.736 0.608 0.371 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.110 -0.027 0.049 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.929 0.831 -0.888 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.109 1.218 -0.249 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.051 2.027 -0.848 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.777 2.466 -2.144 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.592 2.098 -2.804 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.913 3.478 -2.951 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.165 0.682 1.029 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.909 0.822 1.696 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.653 1.275 -2.173 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.714 -1.373 -0.462 0.00 0.00 -0.278 NA ATOM 19 C LIG 1 -3.030 -0.072 1.317 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.824 -0.639 2.380 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.660 -1.851 0.467 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.281 -2.923 -0.114 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.230 -2.341 -1.152 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.999 -1.271 -0.555 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.295 -0.914 -0.811 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.255 -1.365 -1.719 0.00 0.00 +0.030 A ATOM 27 C LIG 1 5.508 -0.738 -1.676 0.00 0.00 +0.025 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.738 1.892 1.190 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.665 3.129 0.525 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.590 3.148 -0.816 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.678 4.335 1.227 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.605 5.838 0.389 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.761 4.331 2.616 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.833 3.117 3.297 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.823 1.909 2.591 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 C LIG 1 9.050 2.170 -0.394 0.00 0.00 +0.109 C ATOM 37 C LIG 1 7.625 1.840 -0.023 0.00 0.00 +0.214 C ATOM 38 N LIG 1 7.095 0.845 -0.824 0.00 0.00 -0.286 N ATOM 39 H LIG 1 7.710 0.454 -1.526 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 7.074 2.411 0.911 0.00 0.00 -0.276 OA ENDBRANCH 1 38 BRANCH 18 41 ATOM 41 C LIG 1 -2.716 -2.379 -0.858 0.00 0.00 +0.058 C ATOM 42 C LIG 1 -3.514 -1.986 -2.110 0.00 0.00 +0.024 C BRANCH 41 43 ATOM 43 C LIG 1 -3.662 -2.856 0.213 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.270 -3.908 1.223 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.243 -4.251 0.136 0.00 0.00 +0.005 C ENDBRANCH 41 43 ENDBRANCH 18 41 TORSDOF 4