REMARK Name = BDB061853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.227 -1.417 -2.625 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.340 -0.537 -3.209 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.351 0.435 -2.929 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.132 -2.636 -2.723 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 N LIG 1 -5.342 0.480 0.723 0.00 0.00 -0.222 N ATOM 6 C LIG 1 -4.356 0.245 -0.217 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -3.892 -1.055 0.033 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.865 -1.587 -0.773 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -2.318 -0.814 -1.808 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -2.810 0.468 -2.057 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -4.624 -1.575 1.136 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -3.829 1.017 -1.268 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -5.500 -0.601 1.554 0.00 0.00 +0.113 A BRANCH 5 14 ATOM 14 S LIG 1 -6.085 1.987 1.041 0.00 0.00 +0.057 S ATOM 15 O LIG 1 -6.180 2.659 -0.242 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -7.294 1.654 1.776 0.00 0.00 -0.153 OA BRANCH 14 18 ATOM 17 C LIG 1 -4.785 2.251 3.458 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -5.024 2.947 2.122 0.00 0.00 +0.148 C ATOM 19 C LIG 1 -3.702 3.321 1.463 0.00 0.00 +0.033 C ENDBRANCH 14 18 ENDBRANCH 5 14 ENDBRANCH 1 9 BRANCH 2 20 ATOM 20 C LIG 1 0.846 -1.011 -3.884 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 2.026 -1.031 -2.936 0.00 0.00 -0.019 A ATOM 22 C LIG 1 2.780 0.128 -2.643 0.00 0.00 +0.060 A ATOM 23 C LIG 1 3.852 0.036 -1.734 0.00 0.00 +0.018 A ATOM 24 C LIG 1 4.170 -1.172 -1.096 0.00 0.00 -0.026 A ATOM 25 C LIG 1 3.396 -2.303 -1.372 0.00 0.00 +0.005 A ATOM 26 C LIG 1 2.339 -2.233 -2.279 0.00 0.00 +0.006 A BRANCH 22 27 ATOM 27 C LIG 1 2.451 1.462 -3.275 0.00 0.00 +0.418 C ATOM 28 F LIG 1 1.152 1.832 -3.072 0.00 0.00 -0.166 F ATOM 29 F LIG 1 3.205 2.495 -2.808 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.630 1.457 -4.626 0.00 0.00 -0.166 F ENDBRANCH 22 27 BRANCH 24 31 ATOM 31 C LIG 1 5.308 -1.248 -0.112 0.00 0.00 +0.201 C BRANCH 31 32 ATOM 32 S LIG 1 4.750 -0.692 1.495 0.00 0.00 -0.024 S ATOM 33 O LIG 1 4.465 0.730 1.438 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 3.792 -1.640 2.030 0.00 0.00 -0.174 OA BRANCH 32 35 ATOM 35 C LIG 1 6.272 -0.819 2.496 0.00 0.00 +0.131 C ATOM 36 C LIG 1 6.487 -2.146 3.170 0.00 0.00 +0.028 C ATOM 37 C LIG 1 6.018 -0.961 3.973 0.00 0.00 +0.028 C ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 9