REMARK Name = BDB038094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.596 3.185 -2.103 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.575 3.762 -2.991 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.165 3.253 -2.606 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.088 1.780 -2.567 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.100 1.260 -1.626 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.533 1.720 -1.983 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.185 3.440 -2.020 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.411 4.655 -2.650 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.979 5.311 -2.907 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.294 5.324 -3.085 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.039 4.861 -2.930 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.884 3.677 -2.315 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.931 2.968 -1.857 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.292 2.710 -1.511 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -8.074 2.766 -2.155 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.820 -2.376 0.774 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.705 -2.738 1.728 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -8.835 -3.732 2.445 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.582 -1.915 1.765 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.505 -2.262 2.679 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.473 -0.747 0.956 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.520 -0.419 0.088 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.439 0.727 -0.722 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.310 1.557 -0.703 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.286 1.236 0.189 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.359 0.097 1.003 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.706 -1.270 0.021 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.901 -3.242 0.783 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.072 -2.906 0.053 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.566 -0.803 2.839 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -12.947 -1.848 2.067 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.274 -2.458 2.524 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.882 -1.776 0.690 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -13.436 -0.908 0.021 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.262 1.268 -2.302 0.00 0.00 +0.085 C BRANCH 35 36 ATOM 36 C LIG 1 1.943 1.740 -1.004 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 3.258 1.014 -0.660 0.00 0.00 -0.007 C ATOM 38 C LIG 1 3.020 -0.430 -0.164 0.00 0.00 +0.022 C ATOM 39 C LIG 1 4.140 -1.389 -0.570 0.00 0.00 +0.105 C ATOM 40 N LIG 1 5.427 -0.706 -0.445 0.00 0.00 -0.330 N ATOM 41 C LIG 1 5.634 0.450 -1.328 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.297 1.047 -1.791 0.00 0.00 +0.022 C BRANCH 40 43 ATOM 43 C LIG 1 6.473 -1.236 0.296 0.00 0.00 +0.030 A ATOM 44 C LIG 1 7.815 -0.980 -0.039 0.00 0.00 +0.037 A ATOM 45 C LIG 1 8.819 -1.524 0.745 0.00 0.00 +0.051 A ATOM 46 C LIG 1 10.271 -1.423 0.624 0.00 0.00 +0.255 C ATOM 47 N LIG 1 10.804 -2.152 1.649 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.826 -2.690 2.441 0.00 0.00 +0.254 C ATOM 49 O LIG 1 9.937 -3.337 3.465 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 10.845 -0.801 -0.249 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.549 -2.302 1.849 0.00 0.00 +0.050 A ATOM 52 C LIG 1 7.258 -2.574 2.236 0.00 0.00 +0.015 A ATOM 53 C LIG 1 6.229 -2.032 1.450 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 12.226 -2.311 1.921 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.910 -2.936 0.707 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.559 -4.016 0.231 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.918 -2.211 0.121 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.350 -2.641 -0.686 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.193 -0.878 0.279 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.001 -0.312 -0.453 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 13.425 -0.138 1.347 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.928 -1.061 2.444 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11