REMARK Name = BDB052724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 -0.400 -1.272 0.00 0.00 +0.135 A ATOM 2 C LIG 1 2.376 -0.191 -0.319 0.00 0.00 +0.079 A ATOM 3 C LIG 1 3.498 -0.522 -1.086 0.00 0.00 +0.102 A ATOM 4 C LIG 1 4.623 -0.355 -0.242 0.00 0.00 +0.051 A ATOM 5 C LIG 1 4.289 0.066 1.067 0.00 0.00 +0.077 A ATOM 6 N LIG 1 3.373 -0.895 -2.349 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 2.543 0.305 1.347 0.00 0.00 -0.079 S ATOM 8 N LIG 1 1.997 -0.814 -2.476 0.00 0.00 -0.262 N ATOM 9 H LIG 1 1.528 -1.032 -3.355 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.845 -0.428 -2.108 0.00 0.00 +0.249 C ATOM 11 N LIG 1 0.061 -0.227 -1.081 0.00 0.00 -0.266 N ATOM 12 H LIG 1 -0.248 0.114 -0.177 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 -0.536 -0.732 -3.258 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 -5.035 0.194 -1.171 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -4.137 -0.295 -0.207 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.779 -0.507 -0.487 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -2.276 -0.222 -1.757 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.146 0.247 -2.740 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -4.500 0.455 -2.443 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 -10.251 1.774 -0.603 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -9.287 0.739 -0.240 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -8.182 1.315 0.556 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.870 0.498 0.500 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -6.372 0.407 -0.884 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -7.391 0.470 -1.947 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -8.777 0.019 -1.427 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 5.176 0.336 2.197 0.00 0.00 +0.251 C ATOM 28 N LIG 1 6.466 -0.131 2.054 0.00 0.00 -0.307 N ATOM 29 H LIG 1 6.689 -0.772 1.306 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 4.829 0.921 3.221 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 7.415 -0.013 3.134 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 8.780 -0.469 2.695 0.00 0.00 -0.030 A ATOM 33 C LIG 1 9.600 0.378 1.936 0.00 0.00 +0.005 A ATOM 34 C LIG 1 10.855 -0.052 1.503 0.00 0.00 +0.000 A ATOM 35 C LIG 1 11.301 -1.333 1.821 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.491 -2.188 2.567 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.234 -1.761 2.999 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 6