REMARK Name = BDB019427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.600 -1.325 0.821 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.885 -2.258 1.554 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.534 -2.036 1.888 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.840 -3.051 3.001 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.512 -3.302 3.643 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.470 -3.246 2.456 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.037 -0.323 0.362 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.503 -2.226 0.694 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.298 -1.353 -0.346 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.560 -0.654 -0.243 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.420 -3.044 0.698 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.156 -1.274 -1.497 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.212 -0.214 -1.309 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.469 -0.554 -0.793 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.449 0.424 -0.617 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.193 1.762 -0.943 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.927 2.106 -1.433 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.945 1.129 -1.612 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.225 2.785 -0.772 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.234 3.945 -0.007 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.151 4.437 0.885 0.00 0.00 +0.067 C ATOM 22 N LIG 1 7.393 4.703 -0.101 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.234 4.122 -0.924 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.713 2.653 -1.627 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.818 -2.260 4.566 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.203 -2.342 5.310 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.113 -1.588 0.550 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -3.352 -2.852 -0.325 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -4.801 -3.340 -0.147 0.00 0.00 +0.009 C BRANCH 28 31 ATOM 30 C LIG 1 -1.637 -2.376 -2.203 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -3.075 -2.705 -1.840 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.762 -0.401 -0.062 0.00 0.00 -0.305 NA ATOM 33 H LIG 1 -3.119 -0.042 -0.776 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.981 0.679 0.910 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -4.609 1.918 0.251 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 -3.728 2.573 -0.787 0.00 0.00 -0.046 A ATOM 37 C LIG 1 -2.641 3.372 -0.403 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -1.820 3.965 -1.365 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.075 3.758 -2.720 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.143 2.954 -3.111 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.965 2.365 -2.150 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 12