REMARK Name = BDB041936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.240 -1.446 -0.130 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.329 -2.492 -0.370 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.968 -2.400 -0.138 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.412 -3.498 -0.815 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.345 -4.267 -1.375 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.398 -1.239 0.600 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.166 0.015 0.141 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.521 -3.775 -0.892 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.703 -0.199 0.273 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.428 0.740 0.624 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.108 -1.260 0.404 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.740 -0.598 -0.656 0.00 0.00 +0.017 A ATOM 13 C LIG 1 3.135 -0.594 -0.760 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.927 -1.314 0.132 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.312 -2.005 1.173 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.919 -1.967 1.314 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.735 0.204 -1.840 0.00 0.00 +0.248 C ATOM 18 N LIG 1 4.335 1.405 -1.519 0.00 0.00 -0.276 N ATOM 19 C LIG 1 4.726 1.927 -0.199 0.00 0.00 +0.185 C ATOM 20 C LIG 1 5.282 3.322 -0.502 0.00 0.00 +0.114 C ATOM 21 C LIG 1 5.918 3.120 -1.856 0.00 0.00 +0.267 C ATOM 22 F LIG 1 6.108 4.286 -2.497 0.00 0.00 -0.204 F ATOM 23 F LIG 1 7.126 2.529 -1.701 0.00 0.00 -0.204 F ATOM 24 C LIG 1 4.957 2.195 -2.580 0.00 0.00 +0.184 C ATOM 25 O LIG 1 3.637 -0.213 -2.990 0.00 0.00 -0.270 OA BRANCH 19 26 ATOM 26 C LIG 1 3.670 2.029 0.825 0.00 0.00 +0.085 C ATOM 27 N LIG 1 2.904 2.120 1.694 0.00 0.00 -0.195 NA ENDBRANCH 19 26 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -3.644 -4.643 -0.857 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.788 -5.622 -1.850 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -4.874 -6.499 -1.813 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.800 -6.421 -0.774 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.632 -5.479 0.241 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.549 -4.598 0.207 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -0.788 1.213 0.893 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -1.269 1.415 1.767 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -0.132 2.285 0.311 0.00 0.00 +0.282 C ATOM 37 O LIG 1 0.318 2.257 -0.831 0.00 0.00 -0.267 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.008 3.505 1.194 0.00 0.00 +0.216 A ATOM 39 N LIG 1 0.742 4.530 0.743 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 0.885 5.590 1.576 0.00 0.00 +0.147 A ATOM 41 C LIG 1 0.249 5.638 2.809 0.00 0.00 +0.052 A ATOM 42 C LIG 1 -0.511 4.544 3.160 0.00 0.00 +0.115 A ATOM 43 N LIG 1 -0.658 3.461 2.381 0.00 0.00 -0.232 NA BRANCH 40 44 ATOM 44 C LIG 1 1.750 6.758 1.131 0.00 0.00 +0.434 C ATOM 45 F LIG 1 2.857 6.382 0.430 0.00 0.00 -0.164 F ATOM 46 F LIG 1 1.077 7.640 0.340 0.00 0.00 -0.164 F ATOM 47 F LIG 1 2.220 7.497 2.181 0.00 0.00 -0.164 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.615 -1.332 0.671 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.655 -1.437 -0.508 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8