REMARK Name = BDB030815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.538 2.005 -4.038 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.150 1.597 -2.782 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.396 0.865 -1.827 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.005 0.451 -0.633 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.261 -0.388 0.233 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.078 -0.741 -0.008 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.660 -0.286 -1.185 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.411 0.861 -0.322 0.00 0.00 +0.085 A ATOM 9 N LIG 1 3.874 0.594 0.969 0.00 0.00 -0.332 N ATOM 10 H LIG 1 3.147 0.400 1.648 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 5.126 -0.105 1.287 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.347 0.363 0.478 0.00 0.00 +0.300 C ATOM 13 C LIG 1 6.195 1.803 0.018 0.00 0.00 +0.306 C ATOM 14 O LIG 1 5.429 1.958 -1.170 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.456 0.270 1.270 0.00 0.00 -0.200 F ATOM 16 F LIG 1 6.586 -0.445 -0.588 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.126 1.508 -1.275 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.063 0.503 -2.082 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.497 1.862 -2.600 0.00 0.00 +0.295 A ATOM 20 O LIG 1 4.187 2.404 -3.467 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 4.884 -1.592 1.183 0.00 0.00 +0.015 C ATOM 22 C LIG 1 5.619 -2.557 2.080 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.144 -2.335 2.271 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.733 -1.604 0.892 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.204 -1.787 1.738 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.120 -1.780 1.136 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -2.532 -2.829 1.945 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -1.442 -3.907 2.723 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -3.886 -2.961 2.116 0.00 0.00 +0.137 A ATOM 30 N LIG 1 -4.792 -2.138 1.552 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 -4.334 -1.141 0.779 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -3.021 -0.955 0.561 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 -5.253 -0.284 0.154 0.00 0.00 -0.299 N ATOM 34 C LIG 1 -6.576 -0.283 0.788 0.00 0.00 +0.114 C ATOM 35 C LIG 1 -7.566 0.481 -0.076 0.00 0.00 +0.094 C ATOM 36 C LIG 1 -7.023 1.855 -0.388 0.00 0.00 +0.252 C ATOM 37 F LIG 1 -7.891 2.506 -1.206 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -6.959 2.589 0.754 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -5.661 1.813 -1.039 0.00 0.00 +0.094 C ATOM 40 C LIG 1 -4.693 1.033 -0.165 0.00 0.00 +0.114 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4