REMARK Name = BDB036055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.023 0.289 0.118 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.877 0.747 -0.913 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.345 1.493 -1.968 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.021 1.785 -2.004 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.859 1.350 -0.973 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.340 0.594 0.086 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.241 0.390 -0.810 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.423 -0.204 -0.008 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.300 0.823 -1.584 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.205 1.629 -2.509 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.654 0.125 -1.277 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -5.955 -0.205 0.207 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.426 0.261 0.433 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -7.508 1.553 1.247 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.571 1.471 2.148 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.943 2.553 2.926 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -8.192 3.724 2.828 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -7.111 3.814 1.942 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -8.608 5.085 3.797 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -9.272 0.239 2.090 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.130 0.388 1.559 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -6.768 2.726 1.134 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -8.308 -0.617 1.366 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -7.979 0.547 -0.991 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.768 1.012 -1.685 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -6.852 1.056 -2.700 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.654 -1.658 0.565 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -4.878 -1.942 1.702 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -4.395 -0.923 2.429 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.595 -3.255 2.083 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.639 -3.579 3.476 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -5.088 -4.317 1.333 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -5.862 -4.059 0.202 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.141 -2.743 -0.179 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -8.627 -0.621 -1.776 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -9.953 -0.281 -2.517 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -10.393 -1.530 -3.310 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -11.065 0.062 -1.507 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.772 0.882 -3.507 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 2.309 1.663 -1.048 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.922 1.952 0.156 0.00 0.00 -0.311 N ATOM 42 H LIG 1 2.322 2.257 0.914 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 2.882 1.681 -2.130 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.310 2.371 0.172 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 C LIG 1 4.885 2.475 1.584 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 4.886 1.159 2.363 0.00 0.00 +0.090 C BRANCH 46 47 ATOM 47 C LIG 1 5.753 0.140 1.756 0.00 0.00 -0.097 C ATOM 48 C LIG 1 6.437 -0.717 1.266 0.00 0.00 -0.066 C BRANCH 48 49 ATOM 49 C LIG 1 7.230 -1.759 0.694 0.00 0.00 +0.030 A ATOM 50 C LIG 1 8.499 -1.518 0.200 0.00 0.00 -0.003 A ATOM 51 C LIG 1 9.290 -0.255 0.146 0.00 0.00 +0.146 C ATOM 52 N LIG 1 10.500 -0.661 -0.559 0.00 0.00 -0.282 N ATOM 53 C LIG 1 10.544 -2.032 -0.763 0.00 0.00 +0.248 C ATOM 54 O LIG 1 11.460 -2.705 -1.191 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 9.247 -2.566 -0.336 0.00 0.00 +0.043 A ATOM 56 C LIG 1 8.780 -3.866 -0.407 0.00 0.00 +0.013 A ATOM 57 C LIG 1 7.497 -4.114 0.081 0.00 0.00 +0.002 A ATOM 58 C LIG 1 6.729 -3.068 0.627 0.00 0.00 +0.017 A BRANCH 52 59 ATOM 59 C LIG 1 11.658 0.224 -0.657 0.00 0.00 +0.164 C ATOM 60 C LIG 1 12.590 0.058 0.557 0.00 0.00 +0.242 C ATOM 61 O LIG 1 12.141 -0.209 1.676 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.943 0.346 0.343 0.00 0.00 -0.244 N ATOM 63 C LIG 1 14.831 0.186 1.481 0.00 0.00 +0.141 C ATOM 64 C LIG 1 14.483 0.903 -0.815 0.00 0.00 +0.222 C ATOM 65 O LIG 1 15.647 1.300 -0.897 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.542 1.091 -1.983 0.00 0.00 +0.099 C ATOM 67 C LIG 1 12.428 0.066 -1.961 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 69 ATOM 68 C LIG 1 -0.856 -0.812 2.232 0.00 0.00 +0.277 C ATOM 69 O LIG 1 -1.639 -0.457 1.098 0.00 0.00 -0.493 OA ENDBRANCH 1 69 TORSDOF 13