REMARK Name = BDB042427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.128 0.968 0.491 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -3.566 -0.192 -0.100 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.210 -0.211 -0.454 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.371 0.889 -0.207 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -1.949 2.018 0.393 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -1.198 3.096 0.668 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -3.300 2.066 0.738 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -8.962 2.390 2.500 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -7.515 2.268 2.658 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -7.119 0.843 2.734 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.661 0.593 2.291 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -5.499 0.936 0.852 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -6.301 2.106 0.412 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -6.780 2.983 1.592 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 0.057 0.845 -0.571 0.00 0.00 -0.015 A ATOM 16 C LIG 1 0.655 1.882 -1.307 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.008 1.835 -1.658 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.799 0.750 -1.268 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.219 -0.300 -0.549 0.00 0.00 +0.013 A ATOM 20 C LIG 1 0.864 -0.247 -0.203 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 4.236 0.740 -1.659 0.00 0.00 +0.244 C ATOM 22 N LIG 1 5.089 0.041 -0.827 0.00 0.00 -0.310 N ATOM 23 H LIG 1 4.763 -0.153 0.111 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.613 1.358 -2.648 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 6.527 0.112 -1.034 0.00 0.00 +0.120 C BRANCH 25 26 ATOM 26 C LIG 1 7.269 -0.996 -0.265 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 8.734 -1.013 -0.344 0.00 0.00 -0.297 NA ATOM 28 C LIG 1 9.242 -1.397 -1.673 0.00 0.00 +0.112 C ATOM 29 C LIG 1 10.741 -1.080 -1.802 0.00 0.00 +0.175 C ATOM 30 O LIG 1 11.029 0.322 -1.701 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 10.052 1.048 -0.944 0.00 0.00 +0.175 C ATOM 32 C LIG 1 9.392 0.206 0.160 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 33 ATOM 33 N LIG 1 -4.440 -1.270 -0.395 0.00 0.00 -0.296 N ATOM 34 H LIG 1 -5.352 -1.041 0.013 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.189 -2.658 -0.234 0.00 0.00 +0.148 A ATOM 36 C LIG 1 -5.216 -3.534 -0.604 0.00 0.00 +0.102 A ATOM 37 C LIG 1 -4.942 -4.865 -0.317 0.00 0.00 +0.155 A ATOM 38 CL LIG 1 -6.114 -6.097 -0.606 0.00 0.00 -0.060 Cl ATOM 39 N LIG 1 -3.781 -5.343 0.164 0.00 0.00 -0.222 NA ATOM 40 C LIG 1 -2.858 -4.413 0.406 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.000 -3.092 0.234 0.00 0.00 -0.219 NA BRANCH 36 42 ATOM 42 N LIG 1 -6.488 -3.056 -1.008 0.00 0.00 -0.353 N ATOM 43 H LIG 1 -7.025 -3.765 -1.506 0.00 0.00 +0.143 HD ATOM 44 H LIG 1 -6.402 -2.193 -1.546 0.00 0.00 +0.143 HD ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 2 33 TORSDOF 9