REMARK Name = BDB039943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.245 0.471 -1.296 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.501 0.374 -0.117 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.200 -0.026 0.992 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.845 0.887 -0.417 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.941 0.984 0.420 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.129 1.512 -0.106 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.169 1.921 -1.461 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.043 1.815 -2.301 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.879 1.288 -1.747 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.544 1.051 -2.375 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.685 -0.944 -0.595 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.336 -0.535 -0.453 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.599 0.076 -1.480 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.245 0.282 -2.704 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.575 -0.098 -2.884 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.279 -0.699 -1.843 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.482 -1.648 0.631 0.00 0.00 +0.045 C ATOM 18 C LIG 1 5.520 -2.765 0.255 0.00 0.00 +0.090 C ATOM 19 C LIG 1 4.958 -3.649 1.382 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.650 -3.620 2.542 0.00 0.00 -0.206 F ATOM 21 F LIG 1 4.796 -4.954 1.068 0.00 0.00 -0.206 F ATOM 22 C LIG 1 3.676 -2.798 1.341 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 4.980 -0.564 1.618 0.00 0.00 +0.244 C ATOM 24 F LIG 1 5.206 -1.161 2.827 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 6.916 0.959 3.480 0.00 0.00 +0.151 C ATOM 26 N LIG 1 7.051 0.823 2.054 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.213 0.162 1.192 0.00 0.00 +0.168 A ATOM 28 N LIG 1 6.699 0.287 -0.029 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 7.855 1.024 0.036 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 8.055 1.337 1.294 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -3.087 2.245 -3.743 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.822 1.218 -4.595 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.162 3.205 -4.021 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.288 2.755 -4.126 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.362 1.620 0.768 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 -5.926 0.301 1.065 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -6.740 -0.210 -0.074 0.00 0.00 +0.120 C ATOM 38 C LIG 1 -7.776 -0.706 0.980 0.00 0.00 +0.089 C ATOM 39 C LIG 1 -9.234 -0.548 0.593 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -7.182 0.440 1.854 0.00 0.00 +0.120 C BRANCH 38 41 ATOM 41 O LIG 1 -7.561 -2.050 1.483 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 -6.609 -2.062 1.697 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8