REMARK Name = BDB038203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.053 -2.356 -1.837 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.673 -2.433 -2.317 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.708 -2.453 -1.131 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.923 -1.254 -0.185 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.413 -1.163 0.214 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -3.349 -1.190 -1.002 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.441 -4.649 -0.435 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.946 -5.880 -0.838 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.706 -7.376 -0.461 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.784 -5.849 -1.567 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.137 -4.714 -1.897 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.664 -3.552 -1.479 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.793 -3.509 -0.754 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.675 -4.594 0.269 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.746 -5.370 0.918 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.675 1.212 0.069 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.794 1.065 1.072 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.559 2.019 1.229 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.892 -0.132 1.799 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -9.098 -1.276 1.436 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.132 -1.138 0.433 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.340 -2.228 0.037 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.440 -3.475 0.653 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -8.430 -3.624 1.627 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -9.246 -2.547 2.013 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.913 0.148 -0.217 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -10.937 -0.241 2.843 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.936 0.922 3.848 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -12.323 -0.445 2.228 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.522 2.476 -0.474 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.312 2.797 -1.135 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -7.145 4.462 1.334 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -6.030 3.707 0.811 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -5.198 3.624 1.383 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -6.060 2.837 -0.248 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -5.074 2.136 -0.481 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 -0.435 0.096 -0.767 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 0.949 0.036 -1.244 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 1.454 1.393 -1.578 0.00 0.00 +0.092 C ATOM 40 C LIG 1 2.818 0.966 -0.951 0.00 0.00 -0.001 C ATOM 41 C LIG 1 3.502 2.070 -0.134 0.00 0.00 +0.028 C ATOM 42 C LIG 1 4.965 1.708 0.119 0.00 0.00 +0.106 C ATOM 43 N LIG 1 5.696 1.586 -1.159 0.00 0.00 -0.330 N ATOM 44 C LIG 1 4.892 1.216 -2.338 0.00 0.00 +0.106 C ATOM 45 C LIG 1 3.772 0.263 -1.938 0.00 0.00 +0.028 C ATOM 46 C LIG 1 1.925 -0.017 -0.128 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 6.971 1.013 -1.005 0.00 0.00 +0.030 A ATOM 48 C LIG 1 7.960 1.738 -0.312 0.00 0.00 +0.029 A ATOM 49 C LIG 1 9.225 1.192 -0.152 0.00 0.00 -0.016 A ATOM 50 C LIG 1 10.440 1.770 0.492 0.00 0.00 +0.144 C ATOM 51 N LIG 1 11.402 0.676 0.393 0.00 0.00 -0.282 N ATOM 52 C LIG 1 10.906 -0.384 -0.353 0.00 0.00 +0.248 C ATOM 53 O LIG 1 11.487 -1.395 -0.694 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.509 -0.067 -0.662 0.00 0.00 +0.042 A ATOM 55 C LIG 1 8.579 -0.819 -1.346 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.305 -0.266 -1.514 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 12.829 0.830 0.645 0.00 0.00 +0.163 C ATOM 58 C LIG 1 13.508 1.781 -0.355 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.983 2.201 -1.384 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.787 2.167 -0.022 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.219 2.808 -0.674 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.318 2.186 1.244 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.305 2.867 1.509 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.633 1.321 2.275 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.126 1.307 2.065 0.00 0.00 +0.041 C ENDBRANCH 51 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11