REMARK Name = BDB028990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.092 -1.064 -1.602 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.571 -1.748 -0.518 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.610 -1.020 0.021 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.270 -1.540 1.199 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.756 -2.776 1.612 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.694 -3.388 0.960 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.347 -3.390 2.781 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.178 -0.952 1.778 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.773 0.151 -0.765 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.067 -2.927 -0.083 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.812 0.096 -1.762 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.725 1.240 -0.650 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.100 0.973 -0.615 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.030 2.021 -0.519 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.574 3.340 -0.415 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.204 3.597 -0.463 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -4.752 4.857 -0.378 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.281 2.563 -0.584 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -8.472 1.666 -0.550 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.885 0.568 -0.208 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.333 2.622 -1.026 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.989 3.313 -1.686 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.272 2.280 -1.202 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.416 4.409 -0.246 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.264 4.078 0.108 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.016 -1.516 -2.463 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.726 -1.917 -0.816 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.009 -2.530 -0.418 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.345 -1.150 -1.905 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.010 -0.258 -2.428 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.221 -1.040 0.242 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.349 -1.812 1.344 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.306 -2.584 1.722 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.102 -2.644 1.045 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.858 -3.679 1.636 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.952 -1.863 -0.101 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.035 -1.070 -0.499 0.00 0.00 +0.068 A BRANCH 31 45 ATOM 38 C LIG 1 5.333 2.740 0.850 0.00 0.00 +0.025 C ATOM 39 C LIG 1 6.011 2.131 -0.386 0.00 0.00 +0.068 C ATOM 40 N LIG 1 7.430 1.829 -0.083 0.00 0.00 -0.308 NA ATOM 41 H LIG 1 7.676 2.237 0.818 0.00 0.00 +0.123 HD ATOM 42 C LIG 1 7.699 0.376 -0.059 0.00 0.00 +0.068 C ATOM 43 C LIG 1 9.023 0.125 0.663 0.00 0.00 +0.025 C ATOM 44 C LIG 1 6.562 -0.455 0.590 0.00 0.00 +0.125 C ATOM 45 N LIG 1 5.298 -0.263 -0.132 0.00 0.00 -0.312 N ATOM 46 C LIG 1 5.166 0.950 -0.948 0.00 0.00 +0.125 C ENDBRANCH 31 45 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7