REMARK Name = BDB062522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.955 0.162 0.551 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.285 -0.121 0.011 0.00 0.00 -0.279 N ATOM 3 H LIG 1 0.307 -0.667 -0.843 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.150 0.879 1.526 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -3.326 -1.935 -1.422 0.00 0.00 +0.090 A ATOM 6 N LIG 1 -4.148 -0.918 -0.960 0.00 0.00 -0.313 N ATOM 7 C LIG 1 -3.391 -0.071 -0.149 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -4.068 1.024 0.479 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -5.382 1.250 0.257 0.00 0.00 -0.030 A ATOM 10 C LIG 1 -6.121 0.373 -0.649 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -2.066 -0.482 -0.165 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -5.499 -0.668 -1.224 0.00 0.00 +0.092 A ATOM 13 C LIG 1 -2.039 -1.640 -0.992 0.00 0.00 +0.044 A BRANCH 5 15 ATOM 14 C LIG 1 -5.032 -3.733 -2.057 0.00 0.00 +0.093 C ATOM 15 C LIG 1 -3.674 -3.099 -2.221 0.00 0.00 +0.177 C ATOM 16 O LIG 1 -2.869 -3.607 -3.003 0.00 0.00 -0.291 OA ENDBRANCH 5 15 BRANCH 9 17 ATOM 17 C LIG 1 -6.188 2.372 0.875 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 -5.467 3.194 1.839 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 -6.089 3.919 2.192 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 -5.221 2.620 2.645 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 21 ATOM 21 C LIG 1 1.552 0.314 0.462 0.00 0.00 +0.070 A ATOM 22 C LIG 1 2.664 -0.083 -0.298 0.00 0.00 +0.152 A ATOM 23 F LIG 1 2.438 -0.845 -1.384 0.00 0.00 -0.203 F ATOM 24 C LIG 1 3.972 0.277 0.052 0.00 0.00 +0.022 A ATOM 25 C LIG 1 4.149 1.067 1.197 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.053 1.480 1.974 0.00 0.00 -0.020 A ATOM 27 C LIG 1 1.757 1.094 1.600 0.00 0.00 +0.032 A BRANCH 24 28 ATOM 28 C LIG 1 5.109 -0.147 -0.750 0.00 0.00 +0.022 A ATOM 29 C LIG 1 6.406 -0.279 -0.292 0.00 0.00 +0.116 A ATOM 30 N LIG 1 7.151 -0.703 -1.355 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.566 -0.984 -1.369 0.00 0.00 +0.172 C ATOM 32 N LIG 1 6.435 -0.861 -2.481 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 5.195 -0.530 -2.111 0.00 0.00 +0.143 A ENDBRANCH 24 28 BRANCH 26 34 ATOM 34 C LIG 1 3.280 2.325 3.200 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 4.020 1.589 4.164 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 3.677 0.678 4.154 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 2 21 TORSDOF 8