REMARK Name = BDB064572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.239 0.337 1.013 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.108 0.674 1.330 0.00 0.00 -0.299 N ATOM 3 H LIG 1 1.433 1.656 1.148 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.660 -0.818 1.240 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.135 0.435 -0.694 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.553 0.938 0.442 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.105 1.366 0.423 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.093 2.617 1.249 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.496 2.747 1.833 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.891 1.259 1.795 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.166 0.315 -1.677 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.340 3.503 1.058 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.549 4.389 1.457 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.431 -0.008 -1.193 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -3.975 -0.033 -4.973 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -4.145 -0.962 -3.776 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.280 -0.510 -2.553 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.170 -1.754 -2.041 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.130 -2.192 -4.157 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -5.300 -0.877 -0.346 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -6.543 -1.162 -1.335 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -5.972 -0.133 0.743 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.827 -2.254 -0.072 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 2.060 -0.249 1.901 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 C LIG 1 3.360 -0.223 1.208 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.101 -1.324 0.929 0.00 0.00 +0.006 A ATOM 27 C LIG 1 5.343 -1.227 0.268 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.845 -0.031 -0.115 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.077 1.109 0.173 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.875 1.000 0.816 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 7.090 0.160 -0.853 0.00 0.00 +0.042 A ATOM 32 C LIG 1 8.204 -0.586 -1.067 0.00 0.00 +0.053 A ATOM 33 C LIG 1 8.376 -1.978 -0.454 0.00 0.00 +0.067 C ATOM 34 N LIG 1 9.171 -0.078 -1.768 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 9.061 1.150 -2.258 0.00 0.00 +0.156 A ATOM 36 S LIG 1 7.527 1.626 -1.714 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.303 0.172 3.323 0.00 0.00 +0.235 C ATOM 38 O LIG 1 1.768 1.180 3.819 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 3.183 -0.613 4.146 0.00 0.00 -0.328 N ATOM 40 H LIG 1 4.007 -0.134 4.554 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 3.005 -1.611 4.322 0.00 0.00 +0.145 HD ENDBRANCH 24 37 ENDBRANCH 2 24 TORSDOF 9