REMARK Name = BDB039415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.071 -1.123 0.687 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -3.410 -2.115 -0.255 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -4.619 -2.731 -0.693 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -4.295 -3.676 -1.644 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -2.940 -3.616 -1.835 0.00 0.00 -0.324 N ATOM 6 C LIG 1 -2.375 -2.710 -0.973 0.00 0.00 +0.142 A ATOM 7 N LIG 1 -1.058 -2.456 -0.863 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -0.742 -1.496 0.037 0.00 0.00 +0.074 A ATOM 9 C LIG 1 -1.697 -0.834 0.814 0.00 0.00 +0.034 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.703 -1.195 0.145 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.170 0.123 0.340 0.00 0.00 +0.016 A ATOM 12 C LIG 1 2.535 0.355 0.434 0.00 0.00 -0.017 A ATOM 13 C LIG 1 3.274 1.638 0.610 0.00 0.00 +0.144 C ATOM 14 N LIG 1 4.659 1.199 0.713 0.00 0.00 -0.282 N ATOM 15 C LIG 1 4.792 -0.155 0.459 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.811 -0.802 0.326 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.436 -0.699 0.333 0.00 0.00 +0.042 A ATOM 18 C LIG 1 3.034 -2.002 0.129 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.660 -2.241 0.035 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 5.753 2.164 0.746 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.359 2.325 -0.648 0.00 0.00 +0.240 C ATOM 22 O LIG 1 5.701 2.735 -1.605 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 7.668 1.950 -0.810 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.045 2.057 -1.741 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.500 1.342 0.093 0.00 0.00 +0.219 C ATOM 26 O LIG 1 9.649 1.041 -0.224 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 7.942 1.041 1.460 0.00 0.00 +0.098 C ATOM 28 C LIG 1 6.792 1.953 1.845 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 8 10 BRANCH 5 29 ATOM 29 C LIG 1 -2.172 -4.506 -2.718 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -1.118 -3.791 -3.575 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -1.604 -4.464 -4.769 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -2.833 -4.794 -4.071 0.00 0.00 +0.187 C ENDBRANCH 5 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.076 -0.396 1.551 0.00 0.00 +0.120 C BRANCH 33 37 ATOM 34 C LIG 1 -4.153 3.804 1.191 0.00 0.00 +0.094 C ATOM 35 C LIG 1 -5.120 3.178 2.194 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -4.732 1.727 2.501 0.00 0.00 +0.086 C ATOM 37 N LIG 1 -4.009 1.069 1.400 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -4.504 1.520 0.097 0.00 0.00 +0.086 C ATOM 39 C LIG 1 -4.130 2.991 -0.113 0.00 0.00 +0.033 C BRANCH 34 41 ATOM 40 N LIG 1 -4.791 6.314 0.722 0.00 0.00 -0.196 NA ATOM 41 C LIG 1 -4.508 5.208 0.927 0.00 0.00 +0.066 C ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 6