REMARK Name = BDB019377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 0.554 -2.727 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.980 0.522 -3.145 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.050 0.186 -2.292 0.00 0.00 +0.238 C ATOM 4 O LIG 1 -4.148 0.749 -2.411 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.172 1.793 -3.837 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.395 2.797 -2.959 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.477 1.929 -2.069 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.195 -0.672 -1.337 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.502 -1.594 -1.042 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.100 -0.713 -2.136 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.307 -1.837 -2.453 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.955 0.453 -0.849 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.351 -0.931 1.451 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.115 -0.704 2.070 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.020 -0.251 1.327 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.143 -0.008 -0.048 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.376 -0.246 -0.671 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.471 -0.699 0.073 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.796 0.497 3.966 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.127 -0.808 3.332 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.495 -1.391 2.240 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.256 -2.888 1.868 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.338 -2.648 3.173 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.182 -1.540 3.861 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.599 3.653 -3.772 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.271 4.371 -3.203 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.901 -0.961 -1.268 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 N LIG 1 -3.686 -0.640 -0.066 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.203 0.216 0.910 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -2.086 0.693 1.001 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.317 0.482 1.827 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.449 -0.167 1.335 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.654 -0.079 2.011 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.695 0.676 3.189 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.544 1.328 3.673 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.332 1.235 2.986 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -5.117 -0.882 0.066 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.295 -2.268 -1.966 0.00 0.00 +0.097 C BRANCH 38 39 ATOM 39 S LIG 1 -2.880 -3.742 -0.976 0.00 0.00 -0.176 S ATOM 40 H LIG 1 -1.546 -3.625 -1.127 0.00 0.00 +0.102 HD ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 9