REMARK Name = BDB064605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.009 -0.371 -0.937 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.959 -0.117 -1.882 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.062 0.830 -2.228 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.417 -1.509 -0.707 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.936 0.717 -0.180 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -1.750 0.619 0.506 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.480 0.877 -0.165 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.494 1.200 0.964 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.045 0.374 2.131 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -1.561 0.466 1.940 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.951 1.033 -1.375 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 0.394 0.925 3.360 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -0.003 0.404 4.080 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.260 0.434 0.577 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 N LIG 1 -5.129 1.569 0.245 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -5.271 1.723 -0.747 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -5.132 2.694 1.038 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -4.565 2.761 2.124 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -5.904 3.852 0.465 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -4.910 -0.948 0.210 0.00 0.00 -0.008 C ATOM 21 C LIG 1 -5.210 -1.069 -1.298 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -6.248 -1.074 0.976 0.00 0.00 +0.013 C BRANCH 20 24 ATOM 23 C LIG 1 -4.430 -3.518 0.411 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -3.950 -2.092 0.657 0.00 0.00 +0.005 C ENDBRANCH 20 24 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 1.577 -1.191 -2.669 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 0.660 -1.524 -3.861 0.00 0.00 +0.231 C ATOM 27 O LIG 1 0.916 -1.251 -5.029 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -0.508 -2.155 -3.530 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -0.820 -2.171 -2.559 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -1.200 -2.281 -4.255 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 2.975 -0.787 -3.167 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.929 -0.443 -2.043 0.00 0.00 -0.045 A ATOM 33 C LIG 1 4.397 0.867 -1.887 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.258 1.192 -0.835 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.675 0.221 0.088 0.00 0.00 -0.018 A ATOM 36 C LIG 1 5.209 -1.091 -0.083 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.350 -1.422 -1.136 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 6.574 0.568 1.200 0.00 0.00 -0.018 A ATOM 39 C LIG 1 6.218 0.294 2.531 0.00 0.00 +0.008 A ATOM 40 C LIG 1 7.070 0.625 3.588 0.00 0.00 +0.001 A ATOM 41 C LIG 1 8.295 1.236 3.331 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.668 1.516 2.018 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.814 1.185 0.962 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 2 25 TORSDOF 11