REMARK Name = BDB031981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 -0.027 1.082 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.420 0.680 2.214 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.330 0.232 3.430 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.028 2.040 2.284 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.915 2.693 3.320 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.700 2.489 1.151 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.171 3.872 1.165 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -1.926 1.701 0.012 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.369 0.463 -0.026 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.583 -0.360 -1.262 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.929 -1.674 -1.033 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.954 -2.013 -0.079 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.500 0.141 -2.382 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.121 -2.607 -2.094 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.969 -3.431 -2.600 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.077 -4.088 -1.831 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.683 2.213 -1.049 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.334 1.855 -1.954 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.107 2.123 -1.102 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.755 2.376 -2.324 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.021 2.627 -3.419 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.142 2.364 -2.442 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.914 2.112 -1.313 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.985 2.088 -1.461 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.303 1.882 -0.080 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.907 1.897 0.025 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 -0.029 -1.298 0.936 0.00 0.00 -0.455 OA BRANCH 27 32 ATOM 28 C LIG 1 3.420 -0.640 -0.268 0.00 0.00 +0.094 A ATOM 29 C LIG 1 3.965 -1.931 -0.138 0.00 0.00 +0.143 A ATOM 30 C LIG 1 3.162 -2.962 0.349 0.00 0.00 +0.051 A ATOM 31 C LIG 1 1.832 -2.706 0.700 0.00 0.00 +0.050 A ATOM 32 C LIG 1 1.293 -1.425 0.560 0.00 0.00 +0.131 A ATOM 33 C LIG 1 2.083 -0.394 0.054 0.00 0.00 +0.074 A BRANCH 28 34 ATOM 34 N LIG 1 4.253 0.408 -0.774 0.00 0.00 -0.203 N ATOM 35 H LIG 1 5.128 0.059 -1.170 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 4.562 1.765 0.146 0.00 0.00 +0.109 S ATOM 37 O LIG 1 5.468 2.589 -0.618 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 3.350 2.295 0.721 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 4.804 0.665 2.587 0.00 0.00 +0.129 C ATOM 40 N LIG 1 5.500 1.122 1.379 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 6.237 1.797 1.587 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 29 42 ATOM 42 O LIG 1 5.279 -2.058 -0.515 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 5.867 -3.347 -0.394 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 10