REMARK Name = BDB039444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.708 1.029 -0.246 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.657 -0.351 -0.153 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.577 -1.132 -0.013 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.241 -0.730 -0.213 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.484 0.436 -0.262 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.099 0.371 -0.316 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.464 -0.891 -0.329 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.277 -2.055 -0.266 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.673 -1.985 -0.208 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.380 1.626 -0.214 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.536 0.097 0.984 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.463 0.586 0.636 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.641 1.182 1.557 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.952 1.122 2.516 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.412 1.756 1.360 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.739 2.140 2.317 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.905 1.846 -0.079 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.998 1.640 -1.125 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.989 0.539 -0.793 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.012 -1.016 -0.387 0.00 0.00 +0.074 A ATOM 21 N LIG 1 -1.524 -2.049 0.320 0.00 0.00 -0.229 NA ATOM 22 C LIG 1 -2.867 -2.142 0.282 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -3.751 -1.313 -0.408 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.066 -1.810 -0.157 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -4.953 -2.915 0.662 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -3.205 -0.248 -1.153 0.00 0.00 -0.021 A ATOM 27 N LIG 1 -3.624 -3.084 0.928 0.00 0.00 -0.329 N ATOM 28 C LIG 1 -1.801 -0.129 -1.124 0.00 0.00 +0.034 A BRANCH 27 29 ATOM 29 C LIG 1 -3.078 -4.183 1.753 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -3.651 -4.551 3.102 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -2.296 -3.917 3.017 0.00 0.00 +0.027 C ENDBRANCH 27 29 BRANCH 26 32 ATOM 32 C LIG 1 -4.028 0.728 -1.965 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -3.783 2.132 -1.586 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -4.357 2.464 -0.271 0.00 0.00 +0.085 C ATOM 35 C LIG 1 -5.820 2.800 -0.520 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -5.893 3.185 -1.991 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -4.468 3.054 -2.506 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 7 20 TORSDOF 5