REMARK Name = BDB033623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.224 0.722 -1.495 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -0.053 0.547 -0.808 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.603 -0.713 -0.707 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -0.096 -1.644 -1.344 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -0.556 1.831 -0.326 0.00 0.00 +0.145 C ATOM 6 C LIG 1 0.507 2.855 -0.712 0.00 0.00 +0.186 C ATOM 7 F LIG 1 1.368 3.037 0.323 0.00 0.00 -0.244 F ATOM 8 C LIG 1 1.257 2.204 -1.862 0.00 0.00 +0.070 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -1.830 -0.968 0.234 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -1.318 -0.752 1.699 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -1.991 -1.674 2.717 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -1.724 -3.141 2.413 0.00 0.00 +0.249 C ATOM 13 F LIG 1 -0.652 -3.573 3.122 0.00 0.00 -0.206 F ATOM 14 F LIG 1 -2.787 -3.865 2.854 0.00 0.00 -0.206 F ATOM 15 C LIG 1 -1.494 -3.428 0.939 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -2.296 -2.462 0.069 0.00 0.00 +0.026 C BRANCH 9 17 ATOM 17 C LIG 1 -3.040 -0.113 -0.198 0.00 0.00 -0.032 A ATOM 18 C LIG 1 -3.807 0.644 0.701 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.902 1.404 0.265 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.266 1.411 -1.080 0.00 0.00 +0.127 A ATOM 21 C LIG 1 -4.518 0.661 -1.985 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.427 -0.098 -1.552 0.00 0.00 +0.008 A BRANCH 20 23 ATOM 23 O LIG 1 -6.300 2.111 -1.632 0.00 0.00 -0.434 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.271 2.620 -0.734 0.00 0.00 +0.541 C ATOM 25 F LIG 1 -6.747 3.677 -0.064 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -8.296 3.105 -1.480 0.00 0.00 -0.166 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 9 17 ENDBRANCH 3 9 BRANCH 1 28 ATOM 27 O LIG 1 2.252 0.117 0.624 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 2.410 0.324 -0.576 0.00 0.00 +0.239 C ATOM 29 N LIG 1 3.606 0.255 -1.277 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.571 0.347 -2.280 0.00 0.00 +0.156 HD BRANCH 29 31 ATOM 31 C LIG 1 4.862 -0.022 -0.713 0.00 0.00 +0.126 A ATOM 32 N LIG 1 4.993 -0.151 0.614 0.00 0.00 -0.229 NA ATOM 33 C LIG 1 6.239 -0.411 1.065 0.00 0.00 +0.110 A ATOM 34 C LIG 1 7.340 -0.536 0.234 0.00 0.00 +0.084 A ATOM 35 N LIG 1 8.392 -0.793 1.070 0.00 0.00 -0.275 N ATOM 36 H LIG 1 9.361 -0.947 0.818 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 8.061 -0.841 2.375 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 7.226 -0.400 -1.145 0.00 0.00 +0.032 A ATOM 39 C LIG 1 6.741 -0.609 2.365 0.00 0.00 +0.162 A ATOM 40 C LIG 1 5.934 -0.133 -1.607 0.00 0.00 +0.046 A ENDBRANCH 29 31 ENDBRANCH 1 28 TORSDOF 6