REMARK Name = BDB031010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 2.458 1.004 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -0.337 1.127 0.294 0.00 0.00 +0.169 C ATOM 3 N LIG 1 1.083 1.262 -0.047 0.00 0.00 -0.276 N ATOM 4 C LIG 1 1.569 2.613 0.135 0.00 0.00 +0.135 C ATOM 5 S LIG 1 2.490 3.330 -1.262 0.00 0.00 -0.138 S ATOM 6 C LIG 1 2.664 1.910 -2.382 0.00 0.00 +0.073 C ATOM 7 C LIG 1 3.588 0.804 -1.875 0.00 0.00 +0.042 C ATOM 8 C LIG 1 3.368 0.360 -0.430 0.00 0.00 +0.160 C ATOM 9 C LIG 1 1.869 0.134 -0.154 0.00 0.00 +0.237 C ATOM 10 O LIG 1 1.389 -1.003 -0.096 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 0.316 3.448 0.427 0.00 0.00 +0.042 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.116 0.774 -0.994 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.231 -0.006 -0.776 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -2.465 -0.309 0.160 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -0.791 1.169 -2.111 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.081 -0.469 -1.863 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -3.708 -1.810 -1.511 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -5.072 -2.072 -1.748 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -5.607 -3.325 -1.408 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -4.795 -4.326 -0.877 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.439 -4.088 -0.680 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.990 -1.024 -2.328 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -5.231 0.071 -3.070 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -2.899 -2.843 -1.000 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.117 0.618 -2.192 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 2 12 BRANCH 8 26 ATOM 26 N LIG 1 4.073 -0.894 -0.162 0.00 0.00 -0.303 N ATOM 27 H LIG 1 3.739 -1.692 -0.692 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 4.497 -1.175 1.124 0.00 0.00 +0.230 C ATOM 29 O LIG 1 4.495 -0.339 2.027 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.956 -2.635 1.331 0.00 0.00 +0.137 C ATOM 31 C LIG 1 3.731 -3.505 1.598 0.00 0.00 +0.034 C BRANCH 30 32 ATOM 32 N LIG 1 5.878 -2.739 2.483 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 5.485 -2.166 3.237 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 7.202 -2.220 2.161 0.00 0.00 +0.101 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 1 36 ATOM 35 C LIG 1 0.746 1.853 3.148 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -0.587 2.296 2.561 0.00 0.00 +0.006 C ENDBRANCH 1 36 BRANCH 1 37 ATOM 37 C LIG 1 -2.201 2.926 0.787 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.558 3.651 -0.505 0.00 0.00 +0.004 C ENDBRANCH 1 37 TORSDOF 7