REMARK Name = BDB003940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.304 -2.796 -1.713 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.280 -2.258 -2.509 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.972 -1.979 -1.956 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.199 -2.221 -0.598 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.194 -2.768 0.202 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.057 -3.042 -0.353 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.523 -1.951 0.002 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -3.007 -0.658 -0.040 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -4.352 -0.359 0.420 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -4.546 1.156 0.214 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -5.191 1.422 -1.152 0.00 0.00 +0.227 C ATOM 12 O LIG 1 -5.000 0.708 -2.135 0.00 0.00 -0.275 OA ATOM 13 N LIG 1 -5.864 2.601 -1.312 0.00 0.00 -0.256 N ATOM 14 H LIG 1 -5.915 2.727 -2.321 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -7.185 2.608 -0.958 0.00 0.00 +0.219 C ATOM 16 O LIG 1 -8.046 2.740 -1.827 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -7.539 2.575 0.510 0.00 0.00 +0.096 C ATOM 18 C LIG 1 -6.811 1.531 1.342 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -5.309 1.793 1.386 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -3.091 1.675 0.184 0.00 0.00 +0.036 C ATOM 21 C LIG 1 -2.300 0.540 -0.453 0.00 0.00 +0.109 C ATOM 22 O LIG 1 -3.132 -2.881 0.524 0.00 0.00 -0.270 OA ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 2.664 -3.082 -2.300 0.00 0.00 +0.141 C BRANCH 23 27 ATOM 24 N LIG 1 5.077 -0.657 -1.078 0.00 0.00 -0.269 N ATOM 25 H LIG 1 5.043 -0.160 -1.955 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 4.386 -1.850 -1.054 0.00 0.00 +0.304 C ATOM 27 N LIG 1 3.547 -1.944 -2.147 0.00 0.00 -0.295 N ATOM 28 H LIG 1 3.194 -1.071 -2.504 0.00 0.00 +0.151 HD ATOM 29 O LIG 1 4.485 -2.736 -0.216 0.00 0.00 -0.252 OA BRANCH 24 35 ATOM 30 C LIG 1 8.698 1.564 2.783 0.00 0.00 +0.045 C ATOM 31 C LIG 1 7.752 0.987 1.769 0.00 0.00 -0.032 A ATOM 32 C LIG 1 7.551 1.578 0.515 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 8.382 3.022 0.055 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 6.663 1.014 -0.409 0.00 0.00 +0.043 A ATOM 35 C LIG 1 5.959 -0.155 -0.100 0.00 0.00 +0.036 A ATOM 36 C LIG 1 6.151 -0.743 1.149 0.00 0.00 +0.024 A ATOM 37 C LIG 1 7.039 -0.180 2.074 0.00 0.00 +0.006 A ENDBRANCH 24 35 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 4