REMARK Name = BDB035538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.533 1.027 0.285 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.131 1.021 0.201 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.436 -0.136 -0.133 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.077 -1.290 -0.412 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.419 -1.327 -0.350 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.155 -0.203 0.011 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.031 -0.170 -0.196 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.861 0.843 0.122 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.668 1.974 0.530 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.207 0.302 -0.109 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.429 0.928 0.056 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.586 0.190 -0.230 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.467 -1.153 -0.668 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.216 -1.776 -0.831 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.087 -1.016 -0.541 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.640 -1.393 -0.606 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.095 -3.205 -1.287 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.336 -3.323 -2.412 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.498 -3.995 -0.353 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.286 -3.795 -1.575 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.957 0.809 -0.060 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.666 0.162 1.043 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.155 0.344 1.905 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.091 0.541 1.108 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.748 -0.376 2.182 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.053 -1.400 1.071 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.900 -0.257 0.047 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.354 2.023 1.279 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.392 2.325 0.690 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -3.782 3.767 0.459 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -4.545 3.801 -0.836 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -3.808 3.594 -2.124 0.00 0.00 +0.169 C ATOM 33 O LIG 1 -4.235 4.908 -2.589 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -5.039 5.097 -1.388 0.00 0.00 +0.169 C ATOM 35 C LIG 1 -5.509 2.754 -0.358 0.00 0.00 +0.030 C BRANCH 29 38 ATOM 36 C LIG 1 -2.838 2.164 3.509 0.00 0.00 +0.151 C ATOM 37 N LIG 1 -4.261 2.090 3.324 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.965 2.154 2.152 0.00 0.00 +0.144 A ATOM 39 N LIG 1 -6.248 2.027 2.421 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 -6.387 1.891 3.781 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -5.186 1.926 4.308 0.00 0.00 +0.224 A ENDBRANCH 29 38 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 N LIG 1 -4.109 -2.524 -0.583 0.00 0.00 -0.326 N ATOM 43 H LIG 1 -4.913 -2.353 -1.179 0.00 0.00 +0.148 HD BRANCH 42 44 ATOM 44 C LIG 1 -3.307 -3.671 -1.013 0.00 0.00 +0.072 C ATOM 45 C LIG 1 -4.156 -4.941 -0.940 0.00 0.00 +0.022 C ATOM 46 C LIG 1 -4.973 -4.952 -2.229 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -4.196 -4.102 -3.231 0.00 0.00 +0.002 C ATOM 48 C LIG 1 -2.952 -3.606 -2.498 0.00 0.00 +0.022 C ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 9