REMARK Name = BDB063799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.317 1.115 0.480 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.579 0.072 0.295 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.398 -1.130 0.235 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.907 0.684 0.150 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.127 0.067 -0.048 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.266 0.879 -0.161 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.131 2.285 -0.081 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.879 2.900 0.120 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.770 2.067 0.234 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.329 2.416 0.438 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.724 2.143 0.824 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.384 2.201 0.702 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -1.711 1.033 0.654 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -2.367 -0.192 0.763 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -3.767 -0.271 0.898 0.00 0.00 -0.026 A ATOM 16 C LIG 1 -4.438 0.960 0.914 0.00 0.00 +0.072 A BRANCH 15 17 ATOM 17 C LIG 1 -4.559 -1.668 0.998 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -3.857 -2.901 1.674 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -4.500 -2.466 3.012 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -4.934 -3.576 3.947 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -5.610 -1.797 2.168 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -5.181 -2.021 -0.411 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -4.524 -2.425 -1.542 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.114 -2.627 -1.730 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.484 -2.588 -2.494 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.659 -2.300 -1.988 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.469 -1.935 -0.677 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 O LIG 1 -4.465 3.306 0.863 0.00 0.00 -0.477 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.609 5.684 0.797 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -3.674 4.489 0.746 0.00 0.00 +0.227 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.735 4.397 0.203 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.193 4.798 1.386 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.920 4.891 -0.768 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.914 5.066 0.083 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.620 0.245 -0.396 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.712 -0.242 -1.771 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.644 0.552 -2.407 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.894 -1.094 -2.000 0.00 0.00 +0.017 C ATOM 39 C LIG 1 6.617 -2.530 -1.474 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.983 -2.873 -2.837 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.752 -1.679 -3.437 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.227 -0.440 -1.702 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9