REMARK Name = BDB036081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.154 -0.616 0.132 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.393 -0.816 -0.520 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.421 -1.330 -1.820 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -1.228 -1.658 -2.466 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.005 -1.499 -1.805 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.038 -0.970 -0.509 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.556 -0.459 0.199 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.353 -0.025 1.096 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.867 -0.776 -0.095 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -5.258 -1.458 -1.040 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.867 -0.192 0.925 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.410 1.167 0.438 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.903 1.111 0.857 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -8.832 2.058 0.150 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.697 2.640 1.079 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -10.716 3.486 0.681 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -10.835 3.783 -0.676 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -9.966 3.213 -1.616 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -12.070 4.860 -1.204 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -9.482 2.211 2.415 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.245 1.590 2.685 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -8.959 2.333 -1.205 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -8.185 1.498 2.337 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -8.213 -0.382 0.539 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -7.041 -1.100 1.074 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -6.876 -1.922 0.480 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.587 2.392 0.807 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -5.430 3.418 -0.141 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -5.992 3.277 -1.355 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.679 4.559 0.137 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.493 5.797 -1.043 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.061 4.698 1.379 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -4.193 3.687 2.331 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.950 2.547 2.050 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -9.552 -0.935 1.079 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -9.954 -2.396 0.705 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -9.804 -2.666 -0.801 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -11.443 -2.580 1.084 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.144 -3.443 1.493 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 1.234 -1.899 -2.517 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.140 -2.623 -1.771 0.00 0.00 -0.307 N ATOM 42 H LIG 1 1.890 -2.916 -0.833 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 1.381 -1.624 -3.701 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 3.319 -3.224 -2.395 0.00 0.00 +0.087 C ATOM 45 C LIG 1 4.436 -2.167 -2.622 0.00 0.00 +0.107 C ATOM 46 N LIG 1 5.740 -2.823 -2.719 0.00 0.00 -0.290 NA ATOM 47 C LIG 1 6.155 -3.459 -1.467 0.00 0.00 +0.085 C ATOM 48 C LIG 1 4.973 -4.019 -0.658 0.00 0.00 +0.017 C ATOM 49 C LIG 1 3.818 -4.424 -1.568 0.00 0.00 +0.025 C BRANCH 46 50 ATOM 50 C LIG 1 6.779 -2.015 -3.354 0.00 0.00 +0.174 C BRANCH 50 51 ATOM 51 C LIG 1 7.195 -0.832 -2.587 0.00 0.00 -0.081 C ATOM 52 C LIG 1 7.584 0.132 -1.985 0.00 0.00 -0.065 C BRANCH 52 53 ATOM 53 C LIG 1 8.089 1.270 -1.282 0.00 0.00 +0.030 A ATOM 54 C LIG 1 9.368 1.273 -0.751 0.00 0.00 -0.003 A ATOM 55 C LIG 1 10.425 0.220 -0.776 0.00 0.00 +0.146 C ATOM 56 N LIG 1 11.494 0.819 0.011 0.00 0.00 -0.282 N ATOM 57 C LIG 1 11.206 2.122 0.376 0.00 0.00 +0.248 C ATOM 58 O LIG 1 11.922 2.921 0.946 0.00 0.00 -0.270 OA ATOM 59 C LIG 1 9.838 2.400 -0.077 0.00 0.00 +0.043 A ATOM 60 C LIG 1 9.080 3.543 0.096 0.00 0.00 +0.013 A ATOM 61 C LIG 1 7.791 3.546 -0.438 0.00 0.00 +0.002 A ATOM 62 C LIG 1 7.298 2.417 -1.122 0.00 0.00 +0.017 A BRANCH 56 63 ATOM 63 C LIG 1 12.763 0.130 0.221 0.00 0.00 +0.163 C ATOM 64 C LIG 1 13.889 0.821 -0.547 0.00 0.00 +0.240 C ATOM 65 O LIG 1 13.939 0.825 -1.776 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 14.827 1.495 0.196 0.00 0.00 -0.255 N ATOM 67 H LIG 1 15.538 1.987 -0.327 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 14.872 1.671 1.554 0.00 0.00 +0.219 C ATOM 69 O LIG 1 15.762 2.348 2.065 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 13.791 1.020 2.382 0.00 0.00 +0.098 C ATOM 71 C LIG 1 13.128 -0.149 1.676 0.00 0.00 +0.041 C ENDBRANCH 56 63 ENDBRANCH 52 53 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 73 ATOM 72 C LIG 1 -0.022 0.138 2.097 0.00 0.00 +0.277 C ATOM 73 O LIG 1 -1.242 -0.084 1.399 0.00 0.00 -0.493 OA ENDBRANCH 1 73 TORSDOF 12