REMARK Name = BDB042064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.547 -1.826 -0.521 0.00 0.00 -0.285 NA ATOM 2 C LIG 1 -1.283 -1.641 0.770 0.00 0.00 +0.176 C ATOM 3 C LIG 1 -2.301 -0.456 0.709 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.896 -0.278 -0.629 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.819 0.043 -1.596 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.433 -0.576 -1.269 0.00 0.00 +0.100 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.025 -2.898 1.288 0.00 0.00 +0.406 C ATOM 8 F LIG 1 -2.591 -2.658 2.497 0.00 0.00 -0.169 F ATOM 9 F LIG 1 -1.168 -3.933 1.476 0.00 0.00 -0.169 F ATOM 10 F LIG 1 -2.999 -3.324 0.457 0.00 0.00 -0.169 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 0.676 -2.628 -0.461 0.00 0.00 +0.120 C BRANCH 11 18 ATOM 12 N LIG 1 5.512 0.485 1.550 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.019 -0.375 2.527 0.00 0.00 +0.251 C ATOM 14 O LIG 1 5.446 -0.534 3.653 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.865 -1.061 1.943 0.00 0.00 +0.077 A ATOM 16 C LIG 1 3.728 -0.634 0.623 0.00 0.00 -0.015 A ATOM 17 C LIG 1 2.707 -1.129 -0.174 0.00 0.00 +0.011 A ATOM 18 C LIG 1 1.808 -2.064 0.375 0.00 0.00 -0.030 A ATOM 19 C LIG 1 1.978 -2.490 1.714 0.00 0.00 +0.044 A ATOM 20 C LIG 1 3.011 -1.982 2.501 0.00 0.00 +0.136 A ATOM 21 F LIG 1 3.143 -2.394 3.767 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.803 0.345 0.287 0.00 0.00 +0.144 C BRANCH 12 29 ATOM 23 O LIG 1 8.725 2.957 -1.512 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 8.201 2.521 -0.492 0.00 0.00 +0.219 C ATOM 25 N LIG 1 8.690 1.405 0.130 0.00 0.00 -0.255 N ATOM 26 H LIG 1 9.413 0.951 -0.415 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 7.874 0.531 0.800 0.00 0.00 +0.240 C ATOM 28 O LIG 1 8.001 -0.681 0.641 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 6.797 1.169 1.696 0.00 0.00 +0.163 C ATOM 30 C LIG 1 6.695 2.683 1.503 0.00 0.00 +0.041 C ATOM 31 C LIG 1 6.919 3.097 0.059 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 32 ATOM 32 C LIG 1 -3.991 0.734 -0.649 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -4.539 1.015 -2.055 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.664 2.340 -2.507 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.172 2.614 -3.779 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.566 1.571 -4.614 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.455 0.253 -4.179 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.948 -0.024 -2.908 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -5.152 0.393 0.294 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -5.756 1.410 1.055 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -6.823 1.123 1.910 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.305 -0.180 2.012 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.725 -1.198 1.258 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.661 -0.913 0.402 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 4 32 TORSDOF 7