REMARK Name = BDB038087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.391 -2.069 -0.812 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.151 -2.394 -1.517 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.498 -1.138 -2.146 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.356 0.016 -1.246 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.050 -0.150 0.036 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.460 -0.763 -0.155 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.907 -2.619 -1.285 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.911 -3.735 -2.112 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.352 -4.485 -2.679 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.685 -4.242 -2.455 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.521 -3.707 -2.044 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.575 -2.620 -1.258 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.743 -2.073 -0.869 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.156 -2.035 -0.944 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.881 -2.747 -0.923 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.156 1.731 1.737 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.172 2.794 2.173 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.584 3.771 2.803 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.827 2.613 1.852 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.880 3.643 2.251 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.364 1.460 1.156 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -9.284 0.477 0.782 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.851 -0.673 0.099 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.499 -0.886 -0.210 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.598 0.118 0.141 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.018 1.270 0.824 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.702 0.647 1.086 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.475 1.981 2.065 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -13.457 0.979 1.887 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -15.749 -0.362 -0.838 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -15.128 -0.027 0.418 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -15.470 -0.467 1.262 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.999 0.772 0.464 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -13.478 1.241 -0.543 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 0.818 0.911 -1.334 0.00 0.00 +0.019 C ATOM 36 C LIG 1 0.278 2.356 -1.137 0.00 0.00 +0.028 C ATOM 37 C LIG 1 1.434 0.896 -2.758 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 1.905 0.606 -0.227 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.486 -0.825 -0.265 0.00 0.00 +0.024 C ATOM 40 C LIG 1 3.917 -0.888 -0.794 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.807 -0.068 0.031 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.249 1.148 0.633 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.047 1.647 -0.171 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.183 -0.276 0.010 0.00 0.00 +0.033 A ATOM 45 C LIG 1 7.025 0.251 1.009 0.00 0.00 +0.069 A ATOM 46 C LIG 1 8.419 0.050 1.016 0.00 0.00 +0.134 A ATOM 47 C LIG 1 9.010 -0.688 -0.021 0.00 0.00 +0.078 A ATOM 48 C LIG 1 8.188 -1.236 -1.012 0.00 0.00 +0.018 A ATOM 49 C LIG 1 6.804 -1.035 -0.990 0.00 0.00 +0.024 A BRANCH 47 50 ATOM 50 C LIG 1 10.477 -0.961 -0.148 0.00 0.00 +0.248 C ATOM 51 N LIG 1 11.340 -0.164 0.567 0.00 0.00 -0.300 N ATOM 52 H LIG 1 10.937 0.427 1.295 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 10.878 -1.863 -0.880 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 12.761 -0.456 0.648 0.00 0.00 +0.160 C ATOM 55 C LIG 1 13.376 0.329 1.813 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.711 0.805 2.733 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.745 0.454 1.796 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.146 0.980 2.560 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.570 0.274 0.714 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.739 0.646 0.742 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.973 -0.432 -0.480 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.499 -0.092 -0.636 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 47 50 BRANCH 46 63 ATOM 63 O LIG 1 9.245 0.551 1.990 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 8.650 0.918 3.230 0.00 0.00 +0.277 C ENDBRANCH 46 63 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 12