REMARK Name = BDB003205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.470 -0.156 0.704 0.00 0.00 +0.248 C ATOM 2 N LIG 1 1.702 0.296 1.135 0.00 0.00 -0.282 N ATOM 3 H LIG 1 1.719 1.171 1.644 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.210 -1.237 0.191 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.969 1.148 1.504 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -1.893 0.277 1.322 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -0.654 0.793 0.926 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -0.503 2.171 0.707 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.584 3.034 0.904 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -2.818 2.525 1.308 0.00 0.00 +0.028 A BRANCH 5 11 ATOM 11 S LIG 1 -4.548 0.522 2.020 0.00 0.00 +0.061 S ATOM 12 O LIG 1 -5.071 1.445 3.005 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -4.420 -0.890 2.308 0.00 0.00 -0.153 OA BRANCH 11 20 ATOM 14 C LIG 1 -5.706 -2.070 -2.102 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -6.150 -1.204 -0.931 0.00 0.00 +0.131 C ATOM 16 O LIG 1 -7.365 -0.547 -1.321 0.00 0.00 -0.371 OA ATOM 17 C LIG 1 -7.760 0.522 -0.445 0.00 0.00 +0.131 C ATOM 18 C LIG 1 -7.713 1.828 -1.234 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -6.954 0.600 0.865 0.00 0.00 +0.140 C ATOM 20 N LIG 1 -5.481 0.672 0.603 0.00 0.00 -0.172 NA ATOM 21 C LIG 1 -5.059 -0.189 -0.552 0.00 0.00 +0.140 C ENDBRANCH 11 20 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 2.942 -0.368 1.028 0.00 0.00 +0.034 A ATOM 23 C LIG 1 4.056 0.264 1.600 0.00 0.00 +0.025 A ATOM 24 C LIG 1 5.324 -0.322 1.535 0.00 0.00 +0.030 A ATOM 25 C LIG 1 5.481 -1.546 0.885 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.380 -2.193 0.319 0.00 0.00 +0.030 A ATOM 27 C LIG 1 3.116 -1.598 0.387 0.00 0.00 +0.025 A BRANCH 25 28 ATOM 28 S LIG 1 7.076 -2.325 0.822 0.00 0.00 +0.075 S ATOM 29 O LIG 1 8.014 -1.561 1.617 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 6.856 -3.729 1.111 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 N LIG 1 7.489 -2.250 -0.783 0.00 0.00 -0.184 N ATOM 32 H LIG 1 7.961 -3.079 -1.124 0.00 0.00 +0.177 HD BRANCH 31 33 ATOM 33 C LIG 1 8.048 -1.068 -1.248 0.00 0.00 +0.235 A ATOM 34 N LIG 1 8.986 -1.260 -2.181 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 9.459 -0.142 -2.764 0.00 0.00 +0.116 A ATOM 36 C LIG 1 8.997 1.119 -2.470 0.00 0.00 +0.039 A ATOM 37 C LIG 1 7.993 1.180 -1.532 0.00 0.00 +0.116 A ATOM 38 N LIG 1 7.483 0.096 -0.920 0.00 0.00 -0.222 NA ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 2 22 TORSDOF 7