REMARK Name = BDB059889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.434 -1.476 -0.436 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -2.640 -0.739 0.453 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -1.214 -1.079 0.473 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.332 0.062 1.023 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -0.876 0.544 2.376 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.350 0.922 2.262 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -3.179 -0.235 1.718 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -2.996 -2.365 -1.162 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -7.612 -0.583 -0.787 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -6.656 0.436 -0.922 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.291 0.155 -0.804 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -4.874 -1.151 -0.539 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -5.814 -2.177 -0.432 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -7.178 -1.890 -0.546 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -10.073 -1.028 -0.787 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -8.967 -0.212 -0.916 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -9.134 0.765 -1.117 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -10.087 -2.222 -0.520 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -12.529 -0.893 -0.906 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -11.344 -0.276 -1.007 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 1.043 -0.407 1.172 0.00 0.00 -0.319 N ATOM 22 H LIG 1 1.146 -1.234 1.753 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.094 0.438 1.298 0.00 0.00 +0.159 A ATOM 24 S LIG 1 2.201 2.003 0.578 0.00 0.00 -0.057 S ATOM 25 C LIG 1 3.763 2.214 1.244 0.00 0.00 +0.012 A ATOM 26 C LIG 1 4.101 1.089 1.966 0.00 0.00 +0.124 A ATOM 27 N LIG 1 3.152 0.088 1.993 0.00 0.00 -0.233 NA BRANCH 25 28 ATOM 28 C LIG 1 4.558 3.461 1.008 0.00 0.00 +0.053 C BRANCH 28 29 ATOM 29 C LIG 1 5.385 3.409 -0.278 0.00 0.00 +0.101 C BRANCH 29 30 ATOM 30 C LIG 1 6.488 2.420 -0.181 0.00 0.00 +0.196 A ATOM 31 O LIG 1 6.290 1.225 -0.812 0.00 0.00 -0.444 OA ATOM 32 C LIG 1 7.411 0.494 -0.516 0.00 0.00 +0.131 A ATOM 33 C LIG 1 8.224 1.296 0.255 0.00 0.00 +0.156 A ATOM 34 N LIG 1 7.630 2.515 0.466 0.00 0.00 -0.221 NA BRANCH 32 35 ATOM 35 C LIG 1 7.475 -0.905 -1.053 0.00 0.00 +0.022 C ATOM 36 C LIG 1 6.275 -1.716 -0.529 0.00 0.00 +0.019 C ATOM 37 C LIG 1 7.436 -0.873 -2.591 0.00 0.00 +0.019 C ATOM 38 C LIG 1 8.772 -1.605 -0.608 0.00 0.00 +0.019 C ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9