REMARK Name = BDB032787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.092 0.524 -1.405 0.00 0.00 +0.405 C ATOM 2 N LIG 1 -0.868 -0.004 -0.590 0.00 0.00 -0.251 N ATOM 3 H LIG 1 -0.499 -0.390 0.269 0.00 0.00 +0.158 HD ATOM 4 O LIG 1 -0.054 1.065 -2.489 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.252 -0.097 -0.815 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.888 0.382 -1.959 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -4.272 0.242 -2.123 0.00 0.00 +0.135 A ATOM 8 C LIG 1 -5.026 -0.386 -1.128 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -4.402 -0.875 0.020 0.00 0.00 +0.126 A ATOM 10 C LIG 1 -3.021 -0.720 0.172 0.00 0.00 +0.069 A BRANCH 7 11 ATOM 11 O LIG 1 -4.751 0.762 -3.293 0.00 0.00 -0.406 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.132 0.631 -3.573 0.00 0.00 +0.575 C ATOM 13 F LIG 1 -6.504 -0.665 -3.611 0.00 0.00 -0.133 F ATOM 14 F LIG 1 -6.878 1.273 -2.648 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.390 1.179 -4.779 0.00 0.00 -0.133 F ENDBRANCH 11 12 ENDBRANCH 7 11 BRANCH 9 16 ATOM 16 O LIG 1 -5.015 -1.507 1.067 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.387 -1.897 0.929 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 -7.321 -0.777 1.422 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -8.746 -1.128 1.315 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 -9.559 -0.266 2.204 0.00 0.00 +0.112 C ATOM 21 C LIG 1 -11.034 -0.235 1.778 0.00 0.00 +0.175 C ATOM 22 O LIG 1 -11.226 0.331 0.473 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -10.077 0.199 -0.372 0.00 0.00 +0.175 C ATOM 24 C LIG 1 -9.258 -1.067 -0.072 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 O LIG 1 1.297 0.339 -0.806 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 2.406 0.803 -1.584 0.00 0.00 +0.269 C BRANCH 26 34 ATOM 27 N LIG 1 8.231 0.495 0.069 0.00 0.00 -0.282 N ATOM 28 C LIG 1 7.363 1.361 -0.579 0.00 0.00 +0.248 C ATOM 29 O LIG 1 7.619 2.435 -1.090 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 6.037 0.735 -0.549 0.00 0.00 +0.042 A ATOM 31 C LIG 1 6.137 -0.453 0.171 0.00 0.00 -0.018 A ATOM 32 C LIG 1 5.024 -1.254 0.346 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.813 -0.836 -0.220 0.00 0.00 +0.007 A ATOM 34 C LIG 1 3.708 0.381 -0.939 0.00 0.00 -0.010 A ATOM 35 C LIG 1 4.854 1.175 -1.113 0.00 0.00 +0.020 A ATOM 36 C LIG 1 7.534 -0.640 0.658 0.00 0.00 +0.144 C BRANCH 27 43 ATOM 37 O LIG 1 13.089 0.686 2.594 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 12.085 0.809 1.899 0.00 0.00 +0.219 C ATOM 39 N LIG 1 10.988 1.495 2.353 0.00 0.00 -0.255 N ATOM 40 H LIG 1 11.053 1.801 3.314 0.00 0.00 +0.158 HD ATOM 41 C LIG 1 9.703 1.361 1.878 0.00 0.00 +0.240 C ATOM 42 O LIG 1 8.745 1.611 2.603 0.00 0.00 -0.273 OA ATOM 43 C LIG 1 9.591 0.878 0.425 0.00 0.00 +0.163 C ATOM 44 C LIG 1 10.590 -0.254 0.200 0.00 0.00 +0.041 C ATOM 45 C LIG 1 11.996 0.240 0.504 0.00 0.00 +0.098 C ENDBRANCH 27 43 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11