REMARK Name = BDB034122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.535 2.626 1.416 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.485 1.409 1.249 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.710 0.699 1.075 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.771 -0.508 0.247 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.961 -1.385 0.623 0.00 0.00 +0.063 C ATOM 6 C LIG 1 3.277 -0.598 0.597 0.00 0.00 +0.176 C ATOM 7 C LIG 1 3.148 0.647 1.480 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.937 1.490 1.095 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.765 0.665 1.266 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -2.825 1.132 0.474 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.078 0.500 0.485 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -4.200 -0.648 1.302 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -3.161 -1.088 2.133 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -1.939 -0.425 2.120 0.00 0.00 +0.017 A BRANCH 11 15 ATOM 15 N LIG 1 -5.160 0.983 -0.267 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -6.370 1.280 0.524 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -7.019 2.588 0.076 0.00 0.00 +0.031 C ATOM 18 C LIG 1 -7.302 2.623 -1.435 0.00 0.00 +0.096 C ATOM 19 C LIG 1 -6.194 1.933 -2.248 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -4.902 1.808 -1.448 0.00 0.00 +0.106 C BRANCH 18 21 ATOM 21 C LIG 1 -8.657 2.017 -1.763 0.00 0.00 +0.393 C ATOM 22 F LIG 1 -8.909 2.096 -3.089 0.00 0.00 -0.170 F ATOM 23 F LIG 1 -8.737 0.722 -1.402 0.00 0.00 -0.170 F ATOM 24 F LIG 1 -9.647 2.683 -1.127 0.00 0.00 -0.170 F ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 12 25 ATOM 25 O LIG 1 -5.372 -1.371 1.319 0.00 0.00 -0.486 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.270 -2.509 0.450 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -6.117 -2.322 -0.817 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -6.954 -3.530 -0.942 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -6.398 -4.268 -1.375 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -7.232 -3.902 0.447 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -5.901 -3.711 1.152 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 2 9 BRANCH 6 32 ATOM 32 O LIG 1 3.529 -0.233 -0.765 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 4.815 -0.032 -1.182 0.00 0.00 +0.125 A ATOM 34 C LIG 1 5.962 -0.024 -0.377 0.00 0.00 +0.069 A ATOM 35 C LIG 1 7.253 0.201 -0.903 0.00 0.00 +0.036 A ATOM 36 C LIG 1 7.336 0.435 -2.282 0.00 0.00 +0.061 A ATOM 37 C LIG 1 6.198 0.432 -3.084 0.00 0.00 +0.129 A ATOM 38 F LIG 1 6.322 0.655 -4.400 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.943 0.201 -2.547 0.00 0.00 +0.084 A BRANCH 35 40 ATOM 40 N LIG 1 8.374 0.209 -0.085 0.00 0.00 -0.327 N ATOM 41 C LIG 1 9.668 0.739 -0.551 0.00 0.00 +0.120 C ATOM 42 C LIG 1 10.578 1.085 0.650 0.00 0.00 +0.100 C ATOM 43 N LIG 1 10.876 -0.039 1.558 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 10.943 0.326 2.507 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.828 -1.071 1.495 0.00 0.00 +0.100 C ATOM 46 C LIG 1 8.403 -0.563 1.170 0.00 0.00 +0.120 C ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8