REMARK Name = BDB036077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.698 2.326 0.262 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.241 1.023 0.328 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.432 -0.083 0.059 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.086 0.100 -0.262 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.458 1.387 -0.296 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.350 2.504 -0.057 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.875 1.593 -0.683 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.846 0.754 -0.129 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.795 0.375 1.290 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.577 -0.911 1.565 0.00 0.00 +0.027 C ATOM 11 C LIG 1 4.987 -0.800 1.018 0.00 0.00 -0.012 C ATOM 12 C LIG 1 6.088 -0.342 1.963 0.00 0.00 +0.071 C ATOM 13 C LIG 1 6.024 -1.779 1.512 0.00 0.00 +0.025 C ATOM 14 C LIG 1 5.000 -0.425 -0.453 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.196 0.854 -0.690 0.00 0.00 +0.108 C ATOM 16 O LIG 1 2.123 2.467 -1.510 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 C LIG 1 7.167 0.476 1.491 0.00 0.00 -0.093 C ATOM 18 C LIG 1 8.070 1.153 1.085 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 9.154 1.944 0.594 0.00 0.00 +0.030 A ATOM 20 C LIG 1 10.392 1.383 0.336 0.00 0.00 -0.003 A ATOM 21 C LIG 1 10.856 -0.026 0.481 0.00 0.00 +0.146 C ATOM 22 N LIG 1 12.260 0.054 0.097 0.00 0.00 -0.282 N ATOM 23 C LIG 1 12.611 1.328 -0.328 0.00 0.00 +0.248 C ATOM 24 O LIG 1 13.679 1.707 -0.770 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 11.432 2.179 -0.142 0.00 0.00 +0.043 A ATOM 26 C LIG 1 11.293 3.535 -0.377 0.00 0.00 +0.013 A ATOM 27 C LIG 1 10.048 4.107 -0.116 0.00 0.00 +0.002 A ATOM 28 C LIG 1 8.985 3.316 0.364 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 13.111 -1.108 -0.144 0.00 0.00 +0.163 C ATOM 30 C LIG 1 12.571 -1.964 -1.303 0.00 0.00 +0.240 C ATOM 31 O LIG 1 12.165 -1.498 -2.365 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 12.521 -3.316 -1.082 0.00 0.00 -0.255 N ATOM 33 H LIG 1 12.182 -3.842 -1.880 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 12.125 -3.854 0.111 0.00 0.00 +0.219 C ATOM 35 O LIG 1 11.536 -4.930 0.157 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 12.337 -3.008 1.343 0.00 0.00 +0.098 C ATOM 37 C LIG 1 13.383 -1.930 1.116 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 12 17 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.611 0.929 0.648 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -4.042 1.832 0.828 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.391 -0.203 0.772 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.007 -1.368 0.684 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.878 0.130 1.022 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.547 0.638 -0.278 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.934 -0.053 -0.240 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -8.634 -0.151 -1.565 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -9.924 0.364 -1.451 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -10.796 0.348 -2.527 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -10.349 -0.194 -3.732 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -9.054 -0.717 -3.853 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -11.405 -0.226 -5.093 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -10.235 0.875 -0.174 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -11.038 0.376 0.215 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -8.187 -0.704 -2.759 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -9.000 0.688 0.624 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -7.534 -1.442 0.323 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.623 -1.099 1.430 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -5.935 -1.850 1.556 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -6.499 2.123 -0.606 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -6.483 3.145 0.354 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -6.530 2.835 1.657 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -6.416 4.493 -0.013 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -6.370 5.726 1.187 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -6.370 4.851 -1.357 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -6.394 3.857 -2.331 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -6.457 2.510 -1.958 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -8.698 -2.345 0.787 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -8.436 -3.879 0.851 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -9.709 -4.550 1.413 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -7.258 -4.238 1.768 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -8.178 -4.451 -0.555 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -2.126 4.674 0.305 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.586 3.345 0.530 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 10