REMARK Name = BDB030067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.320 -1.661 1.282 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.691 -2.369 0.636 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.087 -1.478 2.559 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.706 -1.919 3.399 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.290 -0.816 2.638 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.972 -0.825 3.658 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.800 -0.123 1.442 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -3.036 0.839 0.789 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.821 1.174 1.251 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.545 1.472 -0.341 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -2.601 2.643 -1.180 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.825 1.161 -0.804 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -5.621 0.220 -0.131 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.098 -0.419 1.002 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -6.955 -0.068 -0.631 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -7.409 0.388 -1.849 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.641 -0.056 -1.956 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.004 -0.778 -0.859 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -10.287 -1.398 -0.648 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -7.941 -0.799 0.001 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.361 -1.911 1.469 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.705 -2.916 0.488 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.607 -2.107 2.882 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.987 -0.310 0.957 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 4.285 1.359 -0.862 0.00 0.00 +0.076 C ATOM 26 C LIG 1 3.548 0.079 -1.295 0.00 0.00 +0.023 C ATOM 27 C LIG 1 3.237 -0.873 -0.140 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.518 -0.206 1.051 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.924 1.270 1.235 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.300 1.582 0.656 0.00 0.00 +0.023 C BRANCH 25 32 ATOM 31 C LIG 1 6.758 0.822 -1.383 0.00 0.00 +0.215 C ATOM 32 N LIG 1 5.598 1.588 -1.504 0.00 0.00 -0.301 N ATOM 33 C LIG 1 5.741 2.883 -2.166 0.00 0.00 +0.132 C ATOM 34 O LIG 1 7.841 1.222 -1.817 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 8.020 -1.239 -0.644 0.00 0.00 +0.013 C ATOM 36 C LIG 1 6.668 -0.544 -0.726 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8