REMARK Name = BDB038039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.586 1.500 -2.169 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.092 0.350 -1.406 0.00 0.00 +0.123 C ATOM 3 C LIG 1 2.011 -0.183 -0.435 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.727 -0.533 -1.111 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.268 0.631 -1.912 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.347 1.172 -2.887 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.399 4.049 0.239 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.571 5.093 -0.144 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 2.514 6.604 0.673 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.757 4.850 -1.222 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.735 3.681 -1.891 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.565 2.711 -1.479 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.391 2.877 -0.432 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.287 4.236 1.332 0.00 0.00 -0.298 N ATOM 15 H LIG 1 3.836 4.779 2.062 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.684 -0.059 1.052 0.00 0.00 +0.094 A ATOM 17 C LIG 1 9.079 0.002 2.520 0.00 0.00 +0.272 A ATOM 18 O LIG 1 9.960 -0.771 2.908 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 8.422 0.909 3.342 0.00 0.00 -0.310 N ATOM 20 C LIG 1 8.808 0.973 4.743 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.387 1.757 2.851 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.022 1.677 1.502 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.000 2.494 0.993 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.302 3.387 1.812 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.696 3.482 3.152 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.717 2.674 3.669 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.710 0.748 0.611 0.00 0.00 +0.038 A BRANCH 16 28 ATOM 28 N LIG 1 9.400 -0.971 0.274 0.00 0.00 -0.331 N ATOM 29 H LIG 1 9.958 -1.562 0.906 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 8.805 -1.759 -0.816 0.00 0.00 +0.197 C BRANCH 30 34 ATOM 31 C LIG 1 12.286 -2.570 -2.129 0.00 0.00 +0.128 C ATOM 32 N LIG 1 11.164 -2.076 -1.378 0.00 0.00 -0.317 N ATOM 33 H LIG 1 11.239 -1.196 -0.873 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 9.879 -2.528 -1.598 0.00 0.00 +0.230 C ATOM 35 O LIG 1 9.601 -3.442 -2.369 0.00 0.00 -0.274 OA ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -0.257 -0.959 -0.094 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -1.398 -1.871 -0.615 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.438 -1.116 -1.460 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -3.861 -1.647 -1.285 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -4.262 -1.542 0.122 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -3.241 -1.792 1.145 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -2.082 -2.598 0.562 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -5.572 -1.254 0.483 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -6.644 -1.470 -0.402 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -7.927 -1.147 0.005 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.198 -1.251 -0.708 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.169 -0.817 0.154 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.629 -0.383 1.335 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -10.190 0.106 2.298 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.310 -1.636 -1.856 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.191 -0.620 1.250 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -7.187 -0.392 2.161 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -5.881 -0.717 1.765 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.565 -0.609 -0.196 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.682 0.626 -1.096 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -10.854 1.535 -1.125 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -12.833 0.708 -1.848 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -12.923 1.531 -2.429 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.820 -0.236 -1.986 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.785 -0.040 -2.719 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.688 -1.483 -1.142 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.229 -1.811 -0.862 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10