REMARK Name = BDB019605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.189 0.161 -1.059 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.580 1.457 -0.696 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.754 1.685 0.040 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.535 0.573 0.400 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.168 -0.734 0.034 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.990 -0.929 -0.703 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.152 3.048 0.423 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.268 3.919 1.073 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -1.679 5.205 1.428 0.00 0.00 +0.103 A ATOM 10 CL LIG 1 -0.564 6.246 2.231 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -2.981 5.595 1.121 0.00 0.00 +0.233 A ATOM 12 N LIG 1 -3.866 4.785 0.494 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -3.431 3.545 0.161 0.00 0.00 +0.123 A BRANCH 11 14 ATOM 14 O LIG 1 -3.379 6.868 1.480 0.00 0.00 -0.479 OA ATOM 15 C LIG 1 -4.716 7.174 1.099 0.00 0.00 +0.279 C ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.714 -1.212 -1.727 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.451 -1.836 -0.978 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 1.067 -0.000 -1.844 0.00 0.00 +0.244 C ATOM 19 O LIG 1 1.491 0.933 -2.517 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 3.017 -1.429 -2.316 0.00 0.00 +0.140 C BRANCH 20 25 ATOM 21 C LIG 1 5.532 0.360 -0.086 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.077 -0.715 0.626 0.00 0.00 +0.091 A ATOM 23 C LIG 1 5.643 -2.019 0.388 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.655 -2.246 -0.574 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.105 -1.184 -1.303 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.548 0.123 -1.046 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 5.511 2.713 -0.433 0.00 0.00 +0.277 C ATOM 28 O LIG 1 6.041 1.585 0.254 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 6.091 -3.146 1.021 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.126 -2.972 1.981 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 31 ATOM 31 C LIG 1 -3.029 -1.913 0.426 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 N LIG 1 -3.528 -2.569 -0.766 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -3.878 -1.904 -1.451 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.378 -3.615 -0.695 0.00 0.00 +0.176 C ATOM 35 N LIG 1 -4.130 -4.574 0.233 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -3.148 -4.809 0.313 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -4.995 -5.694 -0.083 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -6.016 -5.040 -1.019 0.00 0.00 +0.163 C ATOM 39 N LIG 1 -5.399 -3.767 -1.484 0.00 0.00 -0.255 NA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10