REMARK Name = BDB031075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.148 2.060 0.777 0.00 0.00 +0.133 A ATOM 2 C LIG 1 2.176 1.032 0.312 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.006 1.487 -0.195 0.00 0.00 +0.105 A ATOM 4 N LIG 1 0.708 2.848 -0.238 0.00 0.00 -0.297 N ATOM 5 C LIG 1 1.601 3.816 0.203 0.00 0.00 +0.142 A ATOM 6 N LIG 1 1.129 5.033 0.047 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.113 4.861 -0.496 0.00 0.00 +0.141 A ATOM 8 C LIG 1 -0.421 3.523 -0.689 0.00 0.00 +0.091 A ATOM 9 C LIG 1 2.848 3.377 0.719 0.00 0.00 +0.093 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.634 2.924 -1.232 0.00 0.00 +0.091 A ATOM 11 N LIG 1 -1.976 1.723 -0.711 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 -3.103 1.126 -1.149 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -3.906 1.712 -2.123 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.553 2.949 -2.650 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.398 3.571 -2.196 0.00 0.00 +0.030 A BRANCH 12 16 ATOM 16 N LIG 1 -3.469 -0.142 -0.670 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -4.445 -0.111 -0.370 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.624 -0.692 0.407 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.968 -2.178 0.574 0.00 0.00 +0.128 C ATOM 20 C LIG 1 -3.607 -2.298 1.952 0.00 0.00 +0.095 C ATOM 21 N LIG 1 -4.097 -0.948 2.238 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 -4.243 -0.820 3.239 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -3.005 -0.080 1.768 0.00 0.00 +0.103 C BRANCH 19 24 ATOM 24 C LIG 1 -1.740 -3.041 0.473 0.00 0.00 +0.396 C ATOM 25 F LIG 1 -0.809 -2.700 1.389 0.00 0.00 -0.170 F ATOM 26 F LIG 1 -1.165 -2.947 -0.746 0.00 0.00 -0.170 F ATOM 27 F LIG 1 -2.047 -4.343 0.671 0.00 0.00 -0.170 F ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 8 10 BRANCH 2 28 ATOM 28 C LIG 1 2.432 -0.384 0.400 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.916 -1.366 -0.423 0.00 0.00 +0.117 A ATOM 30 N LIG 1 2.408 -2.548 0.046 0.00 0.00 -0.268 N ATOM 31 N LIG 1 3.190 -2.425 1.126 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 3.211 -1.105 1.337 0.00 0.00 +0.143 A BRANCH 30 33 ATOM 33 C LIG 1 2.070 -3.866 -0.527 0.00 0.00 +0.107 C ATOM 34 C LIG 1 2.233 -4.187 -1.994 0.00 0.00 +0.029 C ATOM 35 C LIG 1 3.138 -4.831 -0.986 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 2 28 BRANCH 1 37 ATOM 36 C LIG 1 5.362 2.448 1.645 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.348 1.544 1.222 0.00 0.00 -0.494 OA ENDBRANCH 1 37 TORSDOF 7