REMARK Name = BDB056001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -1.335 -1.084 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.600 -1.491 -2.519 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.161 -0.746 -3.058 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.223 -2.373 -2.862 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.231 -1.614 -0.800 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.432 -1.738 0.604 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.753 -0.882 0.964 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.201 -0.611 -1.467 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.704 -0.694 -1.077 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.929 0.116 0.216 0.00 0.00 +0.221 C ATOM 11 N LIG 1 -5.187 0.682 0.298 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -5.812 0.540 -0.485 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -3.041 0.237 1.056 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.698 1.461 1.359 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -5.015 1.777 2.530 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -5.535 2.529 3.536 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -6.792 2.986 3.371 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -7.557 2.729 2.248 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.999 1.955 1.230 0.00 0.00 +0.026 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -5.745 -2.206 -0.593 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -4.275 -2.139 -1.025 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -4.153 -2.830 -2.392 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 0.738 0.054 -0.524 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 2.173 0.326 -0.372 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 2.836 -0.009 0.906 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.317 -1.291 1.589 0.00 0.00 +0.029 C ATOM 27 C LIG 1 2.573 1.179 1.854 0.00 0.00 +0.029 C ATOM 28 C LIG 1 4.383 -0.187 0.730 0.00 0.00 +0.135 C ATOM 29 N LIG 1 4.973 0.736 -0.243 0.00 0.00 -0.267 N ATOM 30 C LIG 1 4.328 0.822 -1.488 0.00 0.00 +0.234 C ATOM 31 O LIG 1 4.785 1.401 -2.476 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.982 0.086 -1.569 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 6.364 1.063 -0.100 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.895 1.674 1.054 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 5.913 2.266 2.350 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 8.271 1.923 1.163 0.00 0.00 +0.022 A ATOM 37 C LIG 1 9.137 1.580 0.127 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.628 0.998 -1.027 0.00 0.00 +0.002 A ATOM 39 C LIG 1 7.257 0.746 -1.139 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11