REMARK Name = BDB038274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.319 0.303 -2.272 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.742 -0.090 -0.937 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.503 -0.429 -0.108 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.439 0.780 0.052 0.00 0.00 -0.013 C ATOM 5 C LIG 1 -1.919 0.337 0.135 0.00 0.00 +0.091 C ATOM 6 N LIG 1 -2.565 1.169 1.164 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -1.589 2.171 1.608 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.254 1.481 1.406 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.239 1.803 -1.102 0.00 0.00 +0.027 C ATOM 10 C LIG 1 0.135 1.140 -2.429 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 4.506 0.185 -3.926 0.00 0.00 +0.147 A ATOM 12 C LIG 1 4.151 0.438 -5.244 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 5.294 0.520 -6.529 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 2.817 0.644 -5.485 0.00 0.00 +0.137 A ATOM 15 N LIG 1 1.876 0.620 -4.523 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.278 0.364 -3.269 0.00 0.00 +0.220 A ATOM 17 N LIG 1 3.567 0.137 -2.955 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 5.880 0.048 -3.610 0.00 0.00 -0.298 N ATOM 19 H LIG 1 6.462 0.001 -4.440 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 10.847 0.168 -0.091 0.00 0.00 +0.186 A ATOM 21 C LIG 1 10.207 -0.187 1.227 0.00 0.00 +0.294 A ATOM 22 O LIG 1 10.890 -0.106 2.249 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 8.857 -0.566 1.223 0.00 0.00 -0.303 N ATOM 24 C LIG 1 8.068 -0.468 0.019 0.00 0.00 +0.053 A ATOM 25 C LIG 1 8.696 -0.129 -1.188 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.953 -0.000 -2.378 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.567 -0.197 -2.408 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.947 -0.516 -1.206 0.00 0.00 +0.025 A ATOM 29 C LIG 1 6.680 -0.654 -0.014 0.00 0.00 +0.028 A ATOM 30 C LIG 1 10.126 0.160 -1.215 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 8.210 -0.885 2.516 0.00 0.00 +0.085 C ATOM 32 C LIG 1 7.862 0.389 3.292 0.00 0.00 +0.030 C ATOM 33 C LIG 1 9.002 -1.871 3.389 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 12.197 0.504 -0.163 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 12.538 1.554 0.741 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 15.456 0.987 0.375 0.00 0.00 +0.128 C ATOM 37 N LIG 1 14.850 2.274 0.136 0.00 0.00 -0.316 N ATOM 38 H LIG 1 15.405 2.957 -0.359 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 13.508 2.532 0.083 0.00 0.00 +0.250 C ATOM 40 O LIG 1 13.119 3.559 -0.476 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 -3.834 1.786 0.767 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -5.080 0.877 0.785 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -5.091 -0.208 -0.301 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.408 -0.984 -0.273 0.00 0.00 +0.105 C ATOM 45 N LIG 1 -6.605 -1.556 1.069 0.00 0.00 -0.329 N ATOM 46 C LIG 1 -6.629 -0.564 2.156 0.00 0.00 +0.105 C ATOM 47 C LIG 1 -5.319 0.229 2.158 0.00 0.00 +0.024 C BRANCH 45 48 ATOM 48 C LIG 1 -7.642 -2.497 1.140 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -8.987 -2.304 0.833 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -9.774 -1.120 0.445 0.00 0.00 +0.256 C ATOM 51 N LIG 1 -11.029 -1.553 0.119 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.178 -2.881 0.400 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -12.174 -3.576 0.303 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -9.380 0.033 0.447 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -9.881 -3.368 0.847 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -9.522 -4.655 1.205 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -8.194 -4.870 1.557 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -7.273 -3.807 1.519 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 -12.167 -0.711 -0.220 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -12.814 -0.154 1.054 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -12.570 -0.553 2.191 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -13.754 0.833 0.845 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -14.168 1.208 1.689 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -13.824 1.667 -0.245 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -14.442 2.729 -0.195 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -13.135 1.191 -1.503 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -11.851 0.442 -1.174 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11