REMARK Name = BDB038162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.426 0.049 1.280 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.008 0.010 1.569 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.731 -0.680 0.419 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.575 0.124 -0.873 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.750 0.900 -0.921 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.854 0.231 -0.105 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.390 0.988 3.075 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.856 1.484 4.262 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.826 2.094 5.548 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.492 1.433 4.386 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.682 0.951 3.426 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.248 0.532 2.282 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.582 0.539 2.090 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.802 1.018 2.914 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.254 1.090 3.824 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.315 -0.302 0.652 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.876 -0.883 -0.671 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.741 -1.353 -1.413 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.514 -0.843 -1.002 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.534 -0.406 -0.046 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.968 0.104 1.182 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.042 0.563 2.138 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.657 0.499 1.924 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.233 -0.002 0.699 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.149 -0.459 -0.264 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.389 0.171 1.497 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.103 -1.357 -2.328 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.862 -0.722 -3.501 0.00 0.00 +0.030 C ATOM 29 C LIG 1 9.162 -2.884 -2.388 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.681 -0.309 0.880 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.183 0.312 2.046 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.102 0.630 -0.271 0.00 0.00 +0.128 C ATOM 33 N LIG 1 15.514 0.464 1.105 0.00 0.00 -0.316 N ATOM 34 H LIG 1 16.502 0.364 1.310 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 14.707 0.243 2.188 0.00 0.00 +0.250 C ATOM 36 O LIG 1 15.233 0.062 3.291 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 O LIG 1 -1.628 1.096 -0.979 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.832 0.718 -1.685 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -3.894 -0.054 -0.875 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -5.003 0.847 -1.496 0.00 0.00 -0.022 C ATOM 41 C LIG 1 -6.021 1.343 -0.468 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -6.837 0.155 0.060 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -7.056 -0.850 -1.000 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -7.095 -0.318 -2.365 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -5.710 0.247 -2.729 0.00 0.00 +0.026 C ATOM 46 C LIG 1 -3.872 1.857 -1.839 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 -8.054 -1.783 -0.704 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.418 -1.538 -0.577 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -10.229 -0.310 -0.681 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -11.529 -0.665 -0.429 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.637 -1.993 -0.136 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.629 -2.638 0.158 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -9.812 0.807 -0.919 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -10.300 -2.560 -0.246 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.904 -3.868 -0.038 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.548 -4.145 -0.172 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.641 -3.117 -0.500 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -12.623 0.271 -0.213 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -12.425 0.952 1.148 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.768 0.469 2.069 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -13.096 2.139 1.320 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.003 2.576 2.228 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -13.861 2.819 0.400 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -14.449 3.853 0.708 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.001 2.187 -0.966 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -12.796 1.321 -1.307 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11