REMARK Name = BDB011120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -0.313 -0.242 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.152 0.393 -0.118 0.00 0.00 -0.250 N ATOM 3 C LIG 1 1.289 0.192 -1.044 0.00 0.00 +0.103 C ATOM 4 C LIG 1 2.243 1.384 -0.809 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.719 1.939 0.474 0.00 0.00 -0.005 A ATOM 6 C LIG 1 2.267 2.934 1.263 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.549 3.332 2.385 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.327 2.719 2.647 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -0.217 1.744 1.880 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 0.494 1.379 0.811 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -1.137 -1.157 -1.146 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.178 -0.107 0.762 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -4.177 0.344 -0.631 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.409 -0.551 0.089 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.362 -1.488 -0.295 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.006 1.561 -0.601 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.270 -0.326 -1.494 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.653 -0.767 -2.818 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.221 0.809 -0.597 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.374 0.619 -1.770 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.944 1.522 -1.999 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -1.934 -0.896 2.072 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -2.942 -0.478 3.147 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -1.968 -2.419 1.892 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.990 -1.160 -0.781 0.00 0.00 +0.129 C BRANCH 25 26 ATOM 26 N LIG 1 3.025 -1.407 -1.800 0.00 0.00 -0.188 NA ATOM 27 H LIG 1 2.715 -1.611 -2.751 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 4.360 -2.336 -1.367 0.00 0.00 +0.058 S ATOM 29 O LIG 1 4.979 -2.751 -2.606 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 3.943 -3.287 -0.362 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 5.409 -1.118 -0.617 0.00 0.00 +0.105 A ATOM 32 C LIG 1 6.169 -0.273 -1.432 0.00 0.00 +0.028 A ATOM 33 C LIG 1 6.991 0.689 -0.844 0.00 0.00 +0.002 A ATOM 34 C LIG 1 7.055 0.797 0.547 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.304 -0.059 1.355 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.481 -1.024 0.776 0.00 0.00 +0.028 A ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 9