REMARK Name = BDB062843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.155 -2.234 1.213 0.00 0.00 +0.045 C ATOM 2 C LIG 1 -1.865 -1.941 0.492 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -1.498 -0.626 0.121 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.241 -0.400 -0.486 0.00 0.00 -0.017 A ATOM 5 C LIG 1 0.249 0.981 -0.850 0.00 0.00 +0.046 C ATOM 6 C LIG 1 0.577 -1.517 -0.790 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.177 -2.834 -0.504 0.00 0.00 -0.038 A ATOM 8 C LIG 1 1.023 -4.021 -0.869 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -1.037 -3.026 0.159 0.00 0.00 +0.009 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.884 -1.298 -1.451 0.00 0.00 +0.247 C ATOM 11 N LIG 1 3.019 -1.251 -0.652 0.00 0.00 -0.294 N ATOM 12 C LIG 1 4.322 -1.066 -1.312 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.502 -1.355 -0.362 0.00 0.00 +0.117 C ATOM 14 N LIG 1 5.437 -0.525 0.884 0.00 0.00 -0.307 N ATOM 15 C LIG 1 4.061 -0.366 1.437 0.00 0.00 +0.126 C ATOM 16 C LIG 1 3.037 -1.335 0.816 0.00 0.00 +0.127 C ATOM 17 O LIG 1 1.896 -1.165 -2.671 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 6.060 0.738 0.841 0.00 0.00 +0.122 A ATOM 19 N LIG 1 6.271 1.350 -0.343 0.00 0.00 -0.237 NA ATOM 20 C LIG 1 6.857 2.574 -0.331 0.00 0.00 +0.151 A ATOM 21 C LIG 1 7.248 3.225 0.821 0.00 0.00 +0.142 A ATOM 22 F LIG 1 7.822 4.433 0.767 0.00 0.00 -0.204 F ATOM 23 C LIG 1 7.037 2.602 2.036 0.00 0.00 +0.043 A ATOM 24 C LIG 1 6.435 1.344 2.046 0.00 0.00 +0.046 A ENDBRANCH 14 18 BRANCH 13 25 ATOM 25 C LIG 1 6.859 -1.350 -1.094 0.00 0.00 +0.179 C BRANCH 25 26 ATOM 26 O LIG 1 7.076 -2.595 -1.770 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 7.295 -3.253 -1.088 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 13 25 ENDBRANCH 6 10 BRANCH 3 28 ATOM 28 N LIG 1 -2.418 0.426 0.373 0.00 0.00 -0.340 N ATOM 29 H LIG 1 -1.907 1.161 0.861 0.00 0.00 +0.146 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.056 0.984 -0.848 0.00 0.00 +0.073 C ATOM 31 C LIG 1 -4.236 0.128 -1.320 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -5.445 0.246 -0.397 0.00 0.00 +0.108 C ATOM 33 N LIG 1 -5.822 1.664 -0.261 0.00 0.00 -0.314 N ATOM 34 C LIG 1 -4.745 2.477 0.328 0.00 0.00 +0.108 C ATOM 35 C LIG 1 -3.519 2.424 -0.581 0.00 0.00 +0.041 C BRANCH 33 36 ATOM 36 C LIG 1 -7.041 1.812 0.448 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -7.092 2.427 1.653 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -8.279 2.578 2.331 0.00 0.00 -0.156 NA ATOM 39 C LIG 1 -9.415 2.120 1.780 0.00 0.00 +0.135 A ATOM 40 C LIG 1 -9.432 1.500 0.550 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -8.224 1.349 -0.125 0.00 0.00 +0.047 A ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 7