REMARK Name = BDB007209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.033 0.393 -1.442 0.00 0.00 -0.260 N ATOM 2 C LIG 1 -2.341 -0.291 -1.312 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.317 0.601 -0.555 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.323 1.966 -0.825 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.258 2.803 -0.198 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -5.185 2.298 0.731 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -5.160 0.925 1.030 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -2.335 2.496 -1.821 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -4.224 0.098 0.386 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -1.010 1.742 -1.839 0.00 0.00 +0.225 C ATOM 11 O LIG 1 -0.013 2.338 -2.257 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.917 -0.800 -2.648 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.286 -0.575 -3.885 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.834 -1.063 -5.077 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.021 -1.788 -5.051 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.694 -2.387 -6.516 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.660 -2.037 -3.841 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.110 -1.552 -2.650 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 2.630 -1.898 -1.017 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.595 -0.503 -0.896 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.407 0.239 -1.031 0.00 0.00 +0.025 A ATOM 22 C LIG 1 0.182 -0.376 -1.299 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.198 -1.773 -1.393 0.00 0.00 +0.025 A ATOM 24 C LIG 1 1.390 -2.510 -1.249 0.00 0.00 +0.025 A BRANCH 19 25 ATOM 25 N LIG 1 3.818 -2.622 -0.876 0.00 0.00 -0.333 N ATOM 26 C LIG 1 3.781 -4.082 -0.953 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 5.085 -1.997 -1.296 0.00 0.00 +0.108 C BRANCH 27 31 ATOM 28 C LIG 1 7.932 -0.674 1.799 0.00 0.00 +0.054 C ATOM 29 C LIG 1 8.248 -0.494 0.308 0.00 0.00 +0.019 C ATOM 30 C LIG 1 7.006 -0.517 -0.590 0.00 0.00 +0.006 C ATOM 31 C LIG 1 5.880 -1.448 -0.090 0.00 0.00 +0.006 C ATOM 32 C LIG 1 6.444 -2.559 0.802 0.00 0.00 +0.006 C ATOM 33 C LIG 1 7.219 -2.027 2.016 0.00 0.00 +0.019 C BRANCH 28 34 ATOM 34 N LIG 1 7.103 0.400 2.368 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 6.228 0.500 1.855 0.00 0.00 +0.122 HD BRANCH 34 37 ATOM 36 C LIG 1 6.902 2.683 3.194 0.00 0.00 +0.020 C ATOM 37 C LIG 1 7.787 1.688 2.454 0.00 0.00 +0.078 C ENDBRANCH 34 37 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 38 ATOM 38 O LIG 1 -6.123 3.086 1.340 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -6.106 4.485 1.087 0.00 0.00 +0.277 C ENDBRANCH 6 38 BRANCH 7 40 ATOM 40 O LIG 1 -5.952 0.204 1.886 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.957 0.820 2.694 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -7.155 -0.120 3.889 0.00 0.00 +0.052 C BRANCH 41 43 ATOM 43 C LIG 1 -8.257 0.961 1.885 0.00 0.00 +0.041 C ATOM 44 C LIG 1 -9.339 1.741 2.617 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 7 40 TORSDOF 11