REMARK Name = BDB002713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.576 -1.236 -2.001 0.00 0.00 -0.207 N ATOM 2 H LIG 1 1.149 -2.066 -2.146 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.822 -0.113 -2.788 0.00 0.00 +0.239 C ATOM 4 O LIG 1 0.091 0.873 -2.873 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -1.239 -0.492 -0.806 0.00 0.00 +0.140 C ATOM 6 N LIG 1 -0.577 -1.487 -1.301 0.00 0.00 -0.188 NA BRANCH 5 13 ATOM 7 N LIG 1 -4.353 -0.282 1.046 0.00 0.00 -0.342 N ATOM 8 C LIG 1 -4.350 -1.649 0.858 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -3.191 -1.960 0.135 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.954 -3.312 -0.198 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.862 -4.301 0.193 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.004 -3.965 0.909 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -2.486 -0.735 -0.103 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.269 -2.637 1.254 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.231 0.272 0.485 0.00 0.00 +0.096 A BRANCH 7 16 ATOM 16 C LIG 1 -5.356 0.475 1.792 0.00 0.00 +0.157 C BRANCH 16 21 ATOM 17 C LIG 1 -10.308 1.370 -1.156 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -9.029 1.117 -0.414 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -9.049 0.500 0.841 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -7.861 0.286 1.545 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -6.629 0.689 1.010 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -6.618 1.331 -0.237 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.806 1.544 -0.941 0.00 0.00 +0.004 A ENDBRANCH 16 21 ENDBRANCH 7 16 ENDBRANCH 5 13 ENDBRANCH 1 6 BRANCH 3 24 ATOM 24 C LIG 1 2.077 -0.219 -3.628 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 3.256 -0.430 -2.751 0.00 0.00 +0.112 A ATOM 26 S LIG 1 4.224 0.877 -2.206 0.00 0.00 -0.035 S ATOM 27 C LIG 1 5.184 -0.266 -1.386 0.00 0.00 +0.188 A ATOM 28 N LIG 1 4.774 -1.509 -1.519 0.00 0.00 -0.126 NA ATOM 29 N LIG 1 3.656 -1.609 -2.321 0.00 0.00 -0.144 NA BRANCH 27 30 ATOM 30 N LIG 1 6.279 0.061 -0.625 0.00 0.00 -0.259 N ATOM 31 H LIG 1 6.727 -0.743 -0.210 0.00 0.00 +0.157 HD ATOM 32 C LIG 1 6.841 1.310 -0.489 0.00 0.00 +0.250 C ATOM 33 O LIG 1 6.503 2.338 -1.061 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 8.015 1.367 0.430 0.00 0.00 +0.037 A ATOM 35 C LIG 1 9.047 2.265 0.137 0.00 0.00 +0.013 A ATOM 36 C LIG 1 10.165 2.348 0.969 0.00 0.00 +0.004 A ATOM 37 C LIG 1 10.257 1.547 2.114 0.00 0.00 -0.050 A ATOM 38 C LIG 1 11.474 1.616 2.990 0.00 0.00 +0.044 C ATOM 39 C LIG 1 9.221 0.652 2.407 0.00 0.00 +0.004 A ATOM 40 C LIG 1 8.099 0.567 1.577 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8