REMARK Name = BDB041057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.592 1.205 0.355 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.731 0.163 0.749 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.554 0.646 0.546 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.003 0.265 0.662 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.179 -0.935 -0.235 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.470 -2.050 0.563 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -2.669 -3.308 0.037 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.573 -3.436 -1.349 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.290 -2.329 -2.170 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -2.808 -4.982 -2.071 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.544 -1.683 1.904 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -2.762 -2.297 2.676 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.091 -1.061 -1.614 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.692 1.526 0.253 0.00 0.00 -0.244 N ATOM 15 C LIG 1 -1.766 2.574 0.004 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.941 3.736 -0.316 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.317 -0.310 2.076 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.369 0.277 3.144 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.471 1.984 0.185 0.00 0.00 +0.061 A ATOM 20 C LIG 1 0.839 2.349 0.123 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -4.117 1.673 0.162 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -4.704 2.877 -0.264 0.00 0.00 +0.064 A ATOM 23 C LIG 1 -6.090 3.019 -0.359 0.00 0.00 +0.160 A ATOM 24 F LIG 1 -6.603 4.186 -0.774 0.00 0.00 -0.202 F ATOM 25 C LIG 1 -6.930 1.970 -0.036 0.00 0.00 +0.159 A ATOM 26 F LIG 1 -8.259 2.103 -0.130 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -6.391 0.767 0.386 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.998 0.623 0.482 0.00 0.00 +0.026 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.665 1.260 0.004 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.003 0.398 -0.785 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 3.662 0.394 -0.665 0.00 0.00 +0.245 A ATOM 32 C LIG 1 2.990 1.192 0.235 0.00 0.00 +0.127 A ATOM 33 C LIG 1 3.760 2.073 0.959 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.102 2.116 0.869 0.00 0.00 -0.201 NA BRANCH 29 36 ATOM 35 C LIG 1 7.607 0.420 -0.986 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.040 1.325 -0.049 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 2.920 -0.355 -1.556 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 3.709 -1.080 -2.495 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.129 -1.156 1.383 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.468 -2.251 0.380 0.00 0.00 +0.014 C ATOM 41 C LIG 1 2.199 -1.028 2.467 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 5