REMARK Name = BDB060188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.374 0.174 -1.000 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.557 -0.550 -0.139 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.489 -0.495 1.349 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -0.773 -1.324 1.617 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -1.037 -2.157 0.429 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -0.334 -1.523 -0.611 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.403 -1.775 -1.972 0.00 0.00 +0.023 A ATOM 8 C LIG 1 0.411 -1.053 -2.851 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.289 -0.078 -2.369 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.151 1.264 -0.501 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 3.839 1.181 -0.567 0.00 0.00 +0.075 S ATOM 12 O LIG 1 4.339 2.519 -0.301 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 4.269 0.415 -1.716 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 4.662 -1.308 3.191 0.00 0.00 +0.120 A ATOM 15 C LIG 1 4.726 0.090 3.246 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.489 0.850 2.095 0.00 0.00 +0.032 A ATOM 17 C LIG 1 4.174 0.206 0.891 0.00 0.00 +0.109 A ATOM 18 C LIG 1 4.132 -1.190 0.818 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.365 -1.939 1.975 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 5.383 -1.593 5.442 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.851 -2.159 4.248 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 1.533 2.604 -0.531 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 1.811 3.431 -1.781 0.00 0.00 +0.251 C ATOM 24 N LIG 1 2.569 4.602 -1.573 0.00 0.00 -0.189 N ATOM 25 H LIG 1 3.084 4.727 -0.703 0.00 0.00 +0.176 HD ATOM 26 O LIG 1 1.340 3.152 -2.875 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 3.159 5.572 -2.777 0.00 0.00 +0.042 S ATOM 28 O LIG 1 3.970 4.775 -3.668 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 3.723 6.710 -2.081 0.00 0.00 -0.155 OA ATOM 30 C LIG 1 1.701 6.135 -3.634 0.00 0.00 +0.218 C ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -2.423 -2.663 0.230 0.00 0.00 +0.192 C BRANCH 31 32 ATOM 32 C LIG 1 -2.495 -3.925 -0.629 0.00 0.00 -0.015 A ATOM 33 C LIG 1 -1.445 -4.867 -0.600 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -1.479 -6.030 -1.378 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -2.599 -6.296 -2.163 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -3.668 -5.398 -2.176 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -3.620 -4.228 -1.414 0.00 0.00 +0.006 A BRANCH 34 38 ATOM 38 O LIG 1 -0.364 -6.817 -1.279 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -0.224 -7.848 -2.252 0.00 0.00 +0.277 C ENDBRANCH 34 38 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.385 -1.509 -0.197 0.00 0.00 +0.257 C ATOM 41 N LIG 1 -4.185 -1.006 0.854 0.00 0.00 -0.184 N ATOM 42 H LIG 1 -4.101 -1.348 1.806 0.00 0.00 +0.177 HD ATOM 43 O LIG 1 -3.445 -1.046 -1.329 0.00 0.00 -0.272 OA BRANCH 41 44 ATOM 44 S LIG 1 -5.168 0.324 0.733 0.00 0.00 +0.078 S ATOM 45 O LIG 1 -6.051 0.149 -0.399 0.00 0.00 -0.150 OA ATOM 46 O LIG 1 -5.723 0.529 2.056 0.00 0.00 -0.150 OA BRANCH 44 47 ATOM 47 C LIG 1 -4.051 1.657 0.402 0.00 0.00 +0.150 A ATOM 48 C LIG 1 -3.135 2.077 1.367 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -2.289 3.165 1.098 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -2.376 3.856 -0.122 0.00 0.00 -0.047 A ATOM 51 C LIG 1 -1.491 5.034 -0.400 0.00 0.00 +0.044 C ATOM 52 C LIG 1 -3.323 3.447 -1.068 0.00 0.00 +0.005 A ATOM 53 C LIG 1 -4.148 2.344 -0.815 0.00 0.00 +0.033 A BRANCH 48 54 ATOM 54 O LIG 1 -2.980 1.384 2.542 0.00 0.00 -0.493 OA ATOM 55 C LIG 1 -3.426 2.159 3.662 0.00 0.00 +0.277 C ENDBRANCH 48 54 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 14