REMARK Name = BDB043992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 0.213 1.083 0.00 0.00 +0.099 C ATOM 2 C LIG 1 -0.575 -0.684 1.460 0.00 0.00 +0.262 C ATOM 3 O LIG 1 -0.621 -1.632 2.224 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 0.558 -0.216 0.812 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.314 1.057 0.179 0.00 0.00 +0.143 C ATOM 6 C LIG 1 -1.150 1.225 0.410 0.00 0.00 +0.050 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.717 1.040 -1.285 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.234 0.054 -2.165 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.602 0.057 -3.512 0.00 0.00 +0.015 A ATOM 10 C LIG 1 1.457 1.046 -3.991 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 1.955 1.053 -5.814 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 1.948 2.030 -3.136 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.581 2.026 -1.789 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -3.055 0.004 1.384 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -3.612 0.729 0.917 0.00 0.00 +0.147 HD BRANCH 14 17 ATOM 16 C LIG 1 -3.750 -2.038 2.601 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -3.752 -1.287 1.270 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -3.319 -2.052 0.026 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -2.548 -3.222 0.082 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -2.158 -3.879 -1.089 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.530 -3.374 -2.333 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.288 -2.210 -2.409 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.678 -1.554 -1.240 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 -1.950 2.331 -0.155 0.00 0.00 +0.193 C ATOM 25 O LIG 1 -3.128 2.187 -0.469 0.00 0.00 -0.287 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.294 3.639 -0.363 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -0.565 4.251 0.663 0.00 0.00 +0.012 A ATOM 28 C LIG 1 0.047 5.484 0.433 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -0.080 6.106 -0.811 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.826 5.503 -1.825 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -1.441 4.271 -1.601 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 4 32 ATOM 32 C LIG 1 1.904 -0.672 1.123 0.00 0.00 +0.111 C BRANCH 32 33 ATOM 33 C LIG 1 2.096 -2.165 0.846 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 3.567 -2.577 0.823 0.00 0.00 +0.124 C BRANCH 34 35 ATOM 35 N LIG 1 4.283 -2.270 2.042 0.00 0.00 -0.337 N ATOM 36 C LIG 1 4.138 -2.906 3.241 0.00 0.00 +0.199 A ATOM 37 N LIG 1 4.931 -2.390 4.152 0.00 0.00 -0.244 NA ATOM 38 C LIG 1 5.618 -1.390 3.513 0.00 0.00 +0.130 A ATOM 39 C LIG 1 5.235 -1.302 2.196 0.00 0.00 +0.106 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 10