REMARK Name = BDB019528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.164 3.331 -0.438 0.00 0.00 -0.133 N ATOM 2 C LIG 1 -1.414 2.204 -0.703 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.348 1.213 -1.010 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.865 -0.071 -1.328 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.484 -0.327 -1.355 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.450 0.672 -1.046 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.616 1.856 -0.916 0.00 0.00 +0.070 A ATOM 8 C LIG 1 -4.966 1.284 -1.166 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -0.025 1.956 -0.709 0.00 0.00 +0.038 A ATOM 10 N LIG 1 -3.504 3.137 -0.547 0.00 0.00 -0.154 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.896 0.386 -1.070 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.495 -0.339 -2.096 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.814 -0.648 -2.170 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.637 -0.234 -1.184 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.127 0.523 -0.129 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.762 0.824 -0.068 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 5.990 -0.534 -1.269 0.00 0.00 -0.313 N ATOM 18 C LIG 1 6.742 -0.845 -0.041 0.00 0.00 +0.122 C ATOM 19 C LIG 1 7.618 -2.111 -0.202 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.524 -2.129 -1.368 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.857 -1.637 -1.033 0.00 0.00 +0.105 C ATOM 22 C LIG 1 7.958 -1.365 -2.505 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.418 -1.246 -2.486 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.782 -1.175 -1.638 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -3.478 -1.659 -0.558 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.434 -1.158 0.322 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.864 -1.599 -2.781 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.540 -2.626 -0.730 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.743 -3.365 0.557 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.692 -2.718 1.520 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -6.210 -1.629 1.289 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -5.940 -3.395 2.686 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -6.583 -2.942 3.324 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -5.375 -4.601 3.020 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -5.762 -5.195 4.339 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -4.520 -5.179 2.163 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -4.186 -4.550 0.894 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -3.198 -5.308 0.052 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 -1.453 4.813 0.091 0.00 0.00 +0.070 S ATOM 40 O LIG 1 -0.529 5.173 -0.970 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -0.989 4.517 1.434 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -2.773 6.012 0.147 0.00 0.00 +0.197 C BRANCH 42 43 ATOM 43 C LIG 1 -2.263 7.422 0.407 0.00 0.00 +0.051 C BRANCH 43 45 ATOM 44 C LIG 1 -0.713 7.965 2.307 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -1.939 7.675 1.853 0.00 0.00 -0.033 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9