REMARK Name = BDB038187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.253 0.773 -3.809 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.443 1.269 -2.455 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.175 1.061 -1.621 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.130 1.085 -2.433 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.932 1.933 -3.697 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.158 1.338 -4.594 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.674 -0.051 -4.553 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.643 -0.219 -5.929 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.020 -0.670 -6.859 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.425 -0.025 -6.532 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.306 0.309 -5.862 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.399 0.461 -4.531 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.559 0.292 -3.875 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.908 -0.216 -3.865 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.419 -0.995 -4.271 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.223 -1.037 1.206 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.471 -0.083 2.105 0.00 0.00 +0.294 A ATOM 18 O LIG 1 8.911 0.127 3.237 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.292 0.502 1.620 0.00 0.00 -0.303 N ATOM 20 C LIG 1 6.914 0.365 0.241 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.640 -0.508 -0.579 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.286 -0.692 -1.929 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.200 -0.020 -2.502 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.526 0.897 -1.700 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.866 1.081 -0.351 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.790 -1.231 -0.048 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 6.495 1.345 2.541 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.165 2.696 2.804 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.126 0.638 3.855 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 10.325 -1.651 1.778 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.031 -2.620 1.022 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.662 -5.101 2.195 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.571 -4.458 1.505 0.00 0.00 -0.316 N ATOM 34 H LIG 1 11.854 -5.048 1.102 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.261 -3.135 1.777 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.937 -2.438 2.531 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -2.349 1.595 -1.633 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.766 0.881 -0.424 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -3.001 -0.555 -0.602 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -3.290 -1.278 0.725 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.855 -0.283 1.744 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.480 -0.908 3.011 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -5.750 -0.834 2.347 0.00 0.00 -0.327 N ATOM 44 C LIG 1 -5.301 0.184 1.435 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -2.846 0.837 2.033 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.019 1.185 0.786 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.036 -0.945 2.921 0.00 0.00 +0.066 A ATOM 48 C LIG 1 -8.182 -0.463 2.263 0.00 0.00 +0.156 A ATOM 49 F LIG 1 -8.047 0.127 1.060 0.00 0.00 -0.203 F ATOM 50 C LIG 1 -9.456 -0.582 2.827 0.00 0.00 +0.074 A ATOM 51 C LIG 1 -9.600 -1.193 4.079 0.00 0.00 +0.016 A ATOM 52 C LIG 1 -8.479 -1.694 4.740 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.212 -1.578 4.162 0.00 0.00 +0.026 A BRANCH 50 54 ATOM 54 C LIG 1 -10.676 -0.085 2.143 0.00 0.00 +0.247 C ATOM 55 N LIG 1 -10.613 0.048 0.774 0.00 0.00 -0.300 N ATOM 56 H LIG 1 -9.752 -0.202 0.294 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -11.689 0.163 2.791 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -11.765 0.471 -0.007 0.00 0.00 +0.160 C ATOM 59 C LIG 1 -11.711 -0.195 -1.383 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.831 -1.409 -1.543 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -11.376 0.609 -2.444 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -11.274 0.125 -3.327 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -10.734 1.820 -2.376 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -10.131 2.266 -3.349 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -10.736 2.514 -1.035 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.842 1.990 -0.132 0.00 0.00 +0.041 C ENDBRANCH 55 58 ENDBRANCH 50 54 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12