REMARK Name = BDB064431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.285 -0.808 -1.089 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.232 -0.651 -0.231 0.00 0.00 +0.166 A ATOM 3 C LIG 1 0.748 -0.027 -0.984 0.00 0.00 +0.147 A ATOM 4 C LIG 1 1.964 0.264 -0.337 0.00 0.00 +0.151 A ATOM 5 N LIG 1 2.070 -0.066 0.975 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 1.037 -0.686 1.587 0.00 0.00 +0.195 A ATOM 7 I LIG 1 1.324 -1.171 3.611 0.00 0.00 +0.001 I ATOM 8 N LIG 1 0.307 0.202 -2.273 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.159 -1.015 1.058 0.00 0.00 -0.203 NA ATOM 10 C LIG 1 -0.914 -0.290 -2.302 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.022 0.864 -1.022 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.686 1.295 -1.880 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.957 1.652 -0.244 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 5.113 0.807 0.240 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.238 0.482 1.599 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.298 -0.312 2.038 0.00 0.00 +0.014 A ATOM 17 I LIG 1 6.451 -0.800 4.053 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.248 -0.785 1.135 0.00 0.00 +0.014 A ATOM 19 C LIG 1 7.131 -0.470 -0.219 0.00 0.00 +0.001 A ATOM 20 C LIG 1 6.067 0.318 -0.664 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.556 -1.436 -0.789 0.00 0.00 +0.131 C BRANCH 21 23 ATOM 22 C LIG 1 -5.031 -1.111 -0.370 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -3.651 -0.421 -0.464 0.00 0.00 +0.043 C ATOM 24 C LIG 1 -3.507 0.252 0.887 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.884 0.450 1.460 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -4.027 1.643 1.116 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -5.877 -0.160 0.511 0.00 0.00 +0.147 C BRANCH 22 28 ATOM 28 O LIG 1 -5.598 -1.270 -1.664 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -6.105 -0.444 -1.818 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 27 30 ATOM 30 O LIG 1 -6.457 0.850 -0.315 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -6.842 1.510 0.290 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7