REMARK Name = BDB053904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.022 1.731 -0.414 0.00 0.00 +0.066 A ATOM 2 C LIG 1 -2.103 0.872 -0.295 0.00 0.00 +0.085 A ATOM 3 S LIG 1 -3.431 1.600 0.458 0.00 0.00 -0.077 S ATOM 4 C LIG 1 -2.653 3.128 0.581 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.377 3.047 0.050 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 6 N LIG 1 3.053 -0.168 0.512 0.00 0.00 -0.299 N ATOM 7 C LIG 1 3.076 0.661 1.626 0.00 0.00 +0.217 C ATOM 8 O LIG 1 3.165 0.229 2.776 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 2.958 2.147 1.397 0.00 0.00 +0.115 C ATOM 10 C LIG 1 1.623 2.488 0.742 0.00 0.00 +0.117 C ATOM 11 N LIG 1 1.434 1.921 -0.599 0.00 0.00 -0.296 N ATOM 12 C LIG 1 0.248 1.306 -1.015 0.00 0.00 +0.249 C ATOM 13 O LIG 1 0.257 0.414 -1.868 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.646 1.587 -1.336 0.00 0.00 +0.127 C ATOM 15 C LIG 1 3.314 0.282 -0.867 0.00 0.00 +0.126 C BRANCH 6 16 ATOM 16 C LIG 1 3.190 -1.610 0.760 0.00 0.00 +0.123 C BRANCH 16 17 ATOM 17 C LIG 1 4.650 -2.080 0.954 0.00 0.00 +0.102 C BRANCH 17 19 ATOM 18 C LIG 1 6.906 -2.164 0.110 0.00 0.00 +0.104 C ATOM 19 N LIG 1 5.496 -2.003 -0.260 0.00 0.00 -0.307 NA ATOM 20 C LIG 1 5.127 -3.029 -1.239 0.00 0.00 +0.104 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 12 BRANCH 2 21 ATOM 21 N LIG 1 -2.141 -0.440 -0.744 0.00 0.00 -0.263 N ATOM 22 H LIG 1 -1.310 -0.727 -1.250 0.00 0.00 +0.157 HD ATOM 23 C LIG 1 -3.152 -1.373 -0.575 0.00 0.00 +0.309 C ATOM 24 N LIG 1 -2.829 -2.545 -1.248 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -1.995 -2.522 -1.822 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -4.176 -1.212 0.074 0.00 0.00 -0.252 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.553 -3.762 -1.304 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -3.042 -4.808 -2.106 0.00 0.00 +0.080 A ATOM 29 CL LIG 1 -1.557 -4.555 -2.981 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 -3.723 -6.032 -2.190 0.00 0.00 +0.061 A ATOM 31 CL LIG 1 -3.151 -7.351 -3.151 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -4.909 -6.223 -1.480 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -5.416 -5.197 -0.686 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.741 -3.976 -0.599 0.00 0.00 +0.025 A ENDBRANCH 24 27 ENDBRANCH 2 21 BRANCH 4 35 ATOM 35 C LIG 1 -3.379 4.332 1.194 0.00 0.00 -0.006 C ATOM 36 C LIG 1 -2.463 5.576 1.225 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -3.799 4.029 2.646 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -4.625 4.691 0.360 0.00 0.00 +0.016 C ENDBRANCH 4 35 TORSDOF 7