REMARK Name = BDB030597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.857 -1.009 0.379 0.00 0.00 -0.324 N ATOM 2 H LIG 1 0.620 -1.991 0.242 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.330 -0.258 0.452 0.00 0.00 +0.160 A ATOM 4 C LIG 1 -1.407 -0.614 -0.359 0.00 0.00 +0.203 A ATOM 5 F LIG 1 -1.302 -1.715 -1.122 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -2.556 0.173 -0.330 0.00 0.00 +0.163 A ATOM 7 N LIG 1 -2.591 1.258 0.477 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 -1.505 1.537 1.208 0.00 0.00 +0.225 A ATOM 9 N LIG 1 -0.361 0.840 1.228 0.00 0.00 -0.218 NA BRANCH 6 10 ATOM 10 N LIG 1 -3.714 -0.136 -1.091 0.00 0.00 -0.305 N BRANCH 10 11 ATOM 11 C LIG 1 -3.664 -1.086 -2.216 0.00 0.00 +0.075 C ATOM 12 C LIG 1 -3.809 -2.568 -1.985 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -4.896 -1.819 -2.689 0.00 0.00 +0.024 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 -4.701 0.954 -1.190 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 C LIG 1 -5.654 1.004 -0.015 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -6.247 2.223 0.325 0.00 0.00 +0.128 A ATOM 17 F LIG 1 -5.949 3.329 -0.372 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -7.160 2.322 1.373 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -7.505 1.185 2.098 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -6.939 -0.046 1.766 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.025 -0.138 0.713 0.00 0.00 +0.008 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 1.879 -0.807 1.408 0.00 0.00 +0.140 C BRANCH 22 26 ATOM 23 N LIG 1 5.919 -0.045 0.717 0.00 0.00 -0.291 NA ATOM 24 C LIG 1 5.049 0.533 -0.328 0.00 0.00 +0.119 C ATOM 25 C LIG 1 3.600 0.019 -0.318 0.00 0.00 +0.162 C ATOM 26 C LIG 1 2.916 0.304 1.049 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.966 0.403 2.178 0.00 0.00 +0.054 C ATOM 28 C LIG 1 5.170 -0.493 1.900 0.00 0.00 +0.088 C BRANCH 25 29 ATOM 29 O LIG 1 2.883 0.651 -1.386 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 2.460 1.432 -0.973 0.00 0.00 +0.210 HD ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 O LIG 1 2.281 1.601 0.975 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 1.315 1.442 1.050 0.00 0.00 +0.210 HD ENDBRANCH 26 31 BRANCH 23 33 ATOM 33 C LIG 1 6.759 -1.153 0.194 0.00 0.00 +0.180 C BRANCH 33 37 ATOM 34 N LIG 1 8.386 0.600 -0.322 0.00 0.00 -0.328 N ATOM 35 H LIG 1 9.039 1.043 -0.952 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.782 1.181 0.250 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.894 -0.623 -0.687 0.00 0.00 +0.225 C ATOM 38 O LIG 1 8.383 -1.257 -1.616 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 23 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 11