REMARK Name = BDB054016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.225 -1.884 0.570 0.00 0.00 +0.044 A ATOM 2 N LIG 1 1.877 -1.217 1.589 0.00 0.00 -0.260 N ATOM 3 N LIG 1 3.215 -1.154 1.397 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 3.397 -1.730 0.212 0.00 0.00 +0.234 A ATOM 5 C LIG 1 2.208 -2.213 -0.345 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.240 -2.162 0.523 0.00 0.00 +0.064 C BRANCH 6 7 ATOM 7 C LIG 1 -0.964 -1.163 -0.376 0.00 0.00 +0.103 C BRANCH 7 10 ATOM 8 N LIG 1 -3.186 -0.792 -1.323 0.00 0.00 -0.190 N ATOM 9 H LIG 1 -2.722 -0.399 -2.138 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 -2.463 -1.267 -0.222 0.00 0.00 +0.232 C ATOM 11 O LIG 1 -3.006 -1.653 0.803 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 S LIG 1 -4.816 -0.988 -1.537 0.00 0.00 +0.045 S ATOM 13 O LIG 1 -5.104 -0.354 -2.807 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 -5.134 -2.383 -1.335 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.563 -0.015 -0.229 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 -4.955 1.366 -0.003 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 -5.088 2.370 -1.151 0.00 0.00 +0.001 C BRANCH 17 19 ATOM 18 C LIG 1 -6.612 3.740 -2.615 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -6.535 2.650 -1.557 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 1.334 -0.696 2.844 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 0.359 0.447 2.662 0.00 0.00 -0.008 A ATOM 22 C LIG 1 0.740 1.714 2.186 0.00 0.00 +0.047 A ATOM 23 CL LIG 1 2.377 2.099 1.800 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -0.205 2.732 2.025 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -1.538 2.501 2.350 0.00 0.00 +0.042 A ATOM 26 CL LIG 1 -2.701 3.750 2.140 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -1.935 1.264 2.846 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.992 0.247 3.008 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 29 ATOM 29 O LIG 1 4.620 -1.832 -0.344 0.00 0.00 -0.471 OA BRANCH 29 30 ATOM 30 C LIG 1 5.656 -1.198 0.403 0.00 0.00 +0.266 C BRANCH 30 31 ATOM 31 C LIG 1 6.947 -1.365 -0.363 0.00 0.00 -0.010 A ATOM 32 C LIG 1 7.700 -2.542 -0.237 0.00 0.00 +0.007 A ATOM 33 C LIG 1 8.885 -2.704 -0.956 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.325 -1.696 -1.813 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.578 -0.528 -1.956 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.392 -0.364 -1.238 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13