REMARK Name = BDB062528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 1.633 0.647 0.00 0.00 +0.250 C ATOM 2 N LIG 1 1.093 0.842 0.108 0.00 0.00 -0.279 N ATOM 3 H LIG 1 1.381 0.156 -0.583 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.911 2.609 1.366 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 5.644 1.435 -0.361 0.00 0.00 +0.090 A ATOM 6 N LIG 1 5.272 0.101 -0.434 0.00 0.00 -0.313 N ATOM 7 C LIG 1 3.954 -0.022 0.020 0.00 0.00 +0.061 A ATOM 8 C LIG 1 3.432 -1.349 0.157 0.00 0.00 +0.049 A ATOM 9 C LIG 1 4.143 -2.425 -0.244 0.00 0.00 +0.028 A ATOM 10 C LIG 1 5.461 -2.233 -0.831 0.00 0.00 +0.041 A ATOM 11 C LIG 1 3.437 1.248 0.232 0.00 0.00 +0.063 A ATOM 12 C LIG 1 5.994 -1.003 -0.897 0.00 0.00 +0.094 A ATOM 13 C LIG 1 4.512 2.148 0.003 0.00 0.00 +0.044 A BRANCH 5 15 ATOM 14 C LIG 1 8.186 1.261 -0.236 0.00 0.00 +0.093 C ATOM 15 C LIG 1 6.945 2.025 -0.625 0.00 0.00 +0.177 C ATOM 16 O LIG 1 7.062 3.144 -1.125 0.00 0.00 -0.291 OA ENDBRANCH 5 15 BRANCH 9 17 ATOM 17 N LIG 1 3.689 -3.717 -0.130 0.00 0.00 -0.358 N ATOM 18 H LIG 1 4.428 -4.397 0.031 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 2.924 -3.829 0.530 0.00 0.00 +0.142 HD ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 20 ATOM 20 C LIG 1 -0.299 0.920 0.328 0.00 0.00 +0.070 A ATOM 21 C LIG 1 -1.107 0.029 -0.395 0.00 0.00 +0.152 A ATOM 22 F LIG 1 -0.495 -0.831 -1.231 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -2.500 0.010 -0.258 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -3.084 0.922 0.633 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -2.300 1.819 1.381 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -0.904 1.809 1.216 0.00 0.00 +0.032 A BRANCH 23 27 ATOM 27 C LIG 1 -3.318 -0.922 -1.021 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -4.575 -1.364 -0.657 0.00 0.00 +0.117 A ATOM 29 N LIG 1 -4.979 -2.226 -1.637 0.00 0.00 -0.268 N ATOM 30 N LIG 1 -4.078 -2.386 -2.616 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -3.067 -1.598 -2.240 0.00 0.00 +0.143 A BRANCH 29 32 ATOM 32 C LIG 1 -6.275 -2.947 -1.667 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -6.949 -3.497 -0.433 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -7.572 -2.349 -1.176 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 23 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.933 2.817 2.328 0.00 0.00 +0.142 C ATOM 36 C LIG 1 -3.315 4.104 1.607 0.00 0.00 +0.043 C BRANCH 35 37 ATOM 37 O LIG 1 -4.099 2.247 2.919 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.422 2.884 3.578 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 25 35 ENDBRANCH 2 20 TORSDOF 8