REMARK Name = BDB040946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.300 -0.996 -1.155 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.892 -0.282 -0.101 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.188 0.469 0.819 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.158 1.250 1.480 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.387 0.986 1.023 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.953 2.299 2.510 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.294 0.419 0.934 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.813 -0.856 0.232 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.235 -0.106 0.222 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.102 -1.121 -1.121 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.762 -1.497 -2.098 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.842 1.735 0.393 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.536 2.239 -0.885 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.094 3.438 -1.333 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.968 4.139 -0.514 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.504 5.287 -0.949 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.296 3.664 0.747 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.737 2.467 1.198 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.356 -0.951 -0.012 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.650 -0.420 0.099 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.763 -1.240 -0.096 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.593 -2.594 -0.380 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.310 -3.134 -0.458 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.192 -2.319 -0.266 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.259 -0.875 0.005 0.00 0.00 -0.298 N ATOM 26 H LIG 1 2.555 -1.104 -0.938 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.157 -0.915 1.049 0.00 0.00 +0.264 C ATOM 28 O LIG 1 2.774 -0.876 2.216 0.00 0.00 -0.268 OA BRANCH 27 29 ATOM 29 C LIG 1 4.577 -1.011 0.675 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.541 -1.342 1.630 0.00 0.00 -0.240 NA ATOM 31 C LIG 1 6.741 -1.364 1.096 0.00 0.00 +0.076 A ATOM 32 C LIG 1 7.988 -1.684 1.842 0.00 0.00 +0.073 C ATOM 33 S LIG 1 6.808 -0.988 -0.576 0.00 0.00 -0.080 S ATOM 34 C LIG 1 5.107 -0.775 -0.584 0.00 0.00 +0.080 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 35 C LIG 1 -1.838 -0.024 -3.377 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -1.954 -1.227 -2.449 0.00 0.00 +0.112 C ENDBRANCH 1 36 TORSDOF 5