REMARK Name = BDB059893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.936 -1.716 -0.158 0.00 0.00 +0.247 C ATOM 2 N LIG 1 2.045 -0.752 0.318 0.00 0.00 -0.296 N ATOM 3 C LIG 1 0.686 -1.215 0.625 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.217 -0.160 1.310 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.644 0.791 2.150 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.754 1.475 1.343 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.211 0.683 0.120 0.00 0.00 +0.108 C ATOM 8 O LIG 1 2.615 -2.885 -0.362 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 7.038 -0.716 -0.897 0.00 0.00 +0.034 A ATOM 10 C LIG 1 6.450 -0.403 0.332 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.111 -0.723 0.582 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.345 -1.339 -0.411 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.927 -1.679 -1.633 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.266 -1.360 -1.875 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 9.326 0.170 -0.424 0.00 0.00 +0.241 C ATOM 16 N LIG 1 8.378 -0.425 -1.226 0.00 0.00 -0.282 N ATOM 17 H LIG 1 8.683 -0.730 -2.140 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 9.207 0.516 0.744 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 10.848 0.617 -2.374 0.00 0.00 +0.013 C ATOM 20 C LIG 1 10.654 0.339 -1.078 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -0.994 0.567 0.305 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -0.489 1.081 -0.404 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.048 1.347 0.730 0.00 0.00 +0.216 A ATOM 24 N LIG 1 -2.708 1.050 1.854 0.00 0.00 -0.207 NA ATOM 25 C LIG 1 -3.750 1.841 2.200 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.133 2.940 1.456 0.00 0.00 +0.091 A ATOM 27 CL LIG 1 -5.441 3.986 1.833 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -3.381 3.165 0.328 0.00 0.00 +0.137 A ATOM 29 N LIG 1 -2.341 2.392 -0.052 0.00 0.00 -0.221 NA BRANCH 25 30 ATOM 30 S LIG 1 -4.572 1.373 3.716 0.00 0.00 -0.095 S BRANCH 30 31 ATOM 31 C LIG 1 -4.973 -0.357 3.299 0.00 0.00 +0.171 C BRANCH 31 32 ATOM 32 C LIG 1 -5.958 -0.449 2.190 0.00 0.00 +0.206 A ATOM 33 O LIG 1 -5.448 -0.569 0.925 0.00 0.00 -0.443 OA ATOM 34 C LIG 1 -6.549 -0.606 0.111 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -7.657 -0.520 0.925 0.00 0.00 +0.156 A ATOM 36 N LIG 1 -7.276 -0.423 2.240 0.00 0.00 -0.221 NA BRANCH 34 37 ATOM 37 C LIG 1 -6.305 -0.725 -1.365 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -5.602 -2.060 -1.666 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -7.631 -0.678 -2.145 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -5.415 0.438 -1.840 0.00 0.00 +0.019 C ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9