REMARK Name = BDB013617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.450 -0.163 2.588 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.529 0.555 1.274 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -2.197 1.933 1.234 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -1.795 2.765 2.251 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 -1.491 3.944 1.731 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 -1.692 3.865 0.402 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -1.210 4.936 -0.446 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -0.214 4.511 -1.537 0.00 0.00 +0.023 C ATOM 9 C LIG 1 0.935 3.632 -1.026 0.00 0.00 +0.002 C ATOM 10 C LIG 1 1.728 3.010 -2.178 0.00 0.00 +0.004 C ATOM 11 C LIG 1 2.531 1.752 -1.786 0.00 0.00 +0.046 C ATOM 12 C LIG 1 1.627 0.562 -1.365 0.00 0.00 +0.189 C ATOM 13 O LIG 1 1.258 0.539 0.019 0.00 0.00 -0.486 OA ATOM 14 C LIG 1 2.208 0.673 0.984 0.00 0.00 +0.147 A ATOM 15 C LIG 1 3.472 0.092 1.039 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.315 0.336 2.140 0.00 0.00 +0.032 A ATOM 17 C LIG 1 3.895 1.152 3.188 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.626 1.715 3.151 0.00 0.00 +0.004 A ATOM 19 S LIG 1 4.080 -1.050 -0.162 0.00 0.00 +0.065 S ATOM 20 O LIG 1 4.813 -0.279 -1.143 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.719 -2.127 0.568 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.712 -1.694 -0.908 0.00 0.00 -0.166 NA ATOM 23 C LIG 1 1.910 -2.658 -0.106 0.00 0.00 +0.110 C ATOM 24 C LIG 1 0.451 -2.844 -0.460 0.00 0.00 -0.025 A ATOM 25 C LIG 1 0.271 -3.953 -1.292 0.00 0.00 -0.043 A ATOM 26 C LIG 1 -0.979 -4.284 -1.781 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -2.070 -3.495 -1.405 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -1.920 -2.381 -0.543 0.00 0.00 -0.039 A ATOM 29 C LIG 1 -3.170 -1.567 -0.169 0.00 0.00 +0.060 C ATOM 30 C LIG 1 1.575 -4.631 -1.563 0.00 0.00 +0.037 C ATOM 31 C LIG 1 -0.635 -2.071 -0.065 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.426 -4.089 -0.406 0.00 0.00 +0.030 C ATOM 33 C LIG 1 1.790 1.467 2.062 0.00 0.00 +0.047 A ATOM 34 C LIG 1 2.046 -0.823 -1.895 0.00 0.00 +0.154 C ATOM 35 C LIG 1 -2.205 2.643 0.042 0.00 0.00 +0.089 A ATOM 36 C LIG 1 -2.597 2.080 -1.167 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.922 0.722 -1.139 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -2.886 -0.065 0.041 0.00 0.00 -0.034 A ENDROOT BRANCH 29 39 ATOM 39 C LIG 1 -3.995 -2.314 0.894 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -5.360 -1.700 1.081 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -5.982 -1.104 0.217 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.882 -1.937 2.307 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.308 -2.455 2.901 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 29 39 TORSDOF 3