REMARK Name = BDB040427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.230 -2.078 -0.193 0.00 0.00 +0.223 C ATOM 2 N LIG 1 0.508 -2.683 -1.204 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.790 -2.562 -2.166 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.841 -2.114 0.974 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.563 -1.397 -0.630 0.00 0.00 +0.066 C ATOM 6 C LIG 1 2.311 -0.441 -1.821 0.00 0.00 +0.025 C ATOM 7 C LIG 1 3.502 -2.519 -1.123 0.00 0.00 +0.025 C BRANCH 5 11 ATOM 8 C LIG 1 4.173 1.017 2.634 0.00 0.00 +0.105 A ATOM 9 C LIG 1 2.928 1.318 2.087 0.00 0.00 +0.029 A ATOM 10 C LIG 1 2.426 0.529 1.048 0.00 0.00 +0.006 A ATOM 11 C LIG 1 3.157 -0.561 0.528 0.00 0.00 -0.033 A ATOM 12 C LIG 1 4.415 -0.833 1.098 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.923 -0.049 2.139 0.00 0.00 +0.029 A BRANCH 8 14 ATOM 14 S LIG 1 4.832 2.017 3.939 0.00 0.00 +0.058 S ATOM 15 O LIG 1 4.053 3.230 4.047 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 6.271 2.051 3.784 0.00 0.00 -0.153 OA BRANCH 14 18 ATOM 17 C LIG 1 3.212 1.129 5.908 0.00 0.00 +0.127 C ATOM 18 N LIG 1 4.531 1.076 5.294 0.00 0.00 -0.193 NA ATOM 19 H LIG 1 5.348 0.968 5.893 0.00 0.00 +0.148 HD ENDBRANCH 14 18 ENDBRANCH 8 14 ENDBRANCH 5 11 ENDBRANCH 1 5 BRANCH 2 20 ATOM 20 C LIG 1 -0.788 -3.275 -0.961 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -1.882 -2.271 -1.211 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.294 -1.403 -0.198 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.291 -0.438 -0.420 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 -3.630 0.576 0.938 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -3.923 -0.313 -1.674 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.467 -1.183 -2.696 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 -4.079 -1.116 -4.319 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -2.470 -2.142 -2.468 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -5.025 0.700 -1.994 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -6.043 0.959 -0.893 0.00 0.00 +0.227 C ATOM 31 O LIG 1 -6.742 0.065 -0.419 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 -6.151 2.248 -0.431 0.00 0.00 -0.256 N ATOM 33 H LIG 1 -6.833 2.389 0.303 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 -5.258 3.275 -0.603 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -5.352 4.312 0.047 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -4.121 3.030 -1.564 0.00 0.00 +0.097 C ATOM 37 C LIG 1 -4.503 2.003 -2.613 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7