REMARK Name = BDB038091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.310 -0.634 -2.860 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.227 -1.205 -1.514 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.032 -0.594 -0.748 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.292 -0.825 -1.383 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.149 -1.002 -2.848 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.040 -0.254 -3.491 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.630 0.744 -2.876 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.600 1.537 -4.017 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.950 2.446 -4.572 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.420 1.553 -4.713 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.332 0.855 -4.341 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.416 0.108 -3.226 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.539 0.045 -2.488 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.825 0.726 -2.107 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.632 0.815 -2.719 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.692 -1.106 2.264 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.656 -1.531 3.280 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.033 -1.927 4.385 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.312 -1.443 2.923 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.314 -1.870 3.891 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.897 -0.923 1.662 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.868 -0.518 0.742 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.485 0.009 -0.504 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.136 0.133 -0.870 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.179 -0.249 0.069 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.549 -0.782 1.313 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.286 -0.631 1.075 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.008 -1.233 2.679 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.055 -0.796 1.825 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 12.938 2.812 3.001 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.986 1.375 2.935 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.551 0.837 3.680 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.178 0.726 1.733 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.442 1.299 0.680 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 -1.220 0.257 -1.015 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.706 -0.058 -1.286 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.193 -1.313 -0.555 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.649 -1.619 -0.920 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -5.478 -0.399 -0.972 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.934 0.777 -0.297 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.582 1.155 -0.907 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.860 -0.633 -0.920 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.705 -0.020 0.015 0.00 0.00 +0.036 A ATOM 44 C LIG 1 -9.091 -0.248 0.013 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -9.659 -1.117 -0.921 0.00 0.00 +0.013 A ATOM 46 C LIG 1 -8.839 -1.743 -1.855 0.00 0.00 +0.003 A ATOM 47 C LIG 1 -7.460 -1.499 -1.852 0.00 0.00 +0.023 A BRANCH 44 48 ATOM 48 C LIG 1 -9.918 0.441 1.038 0.00 0.00 +0.245 C ATOM 49 N LIG 1 -11.203 0.778 0.658 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -11.363 0.854 -0.342 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.449 0.717 2.136 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -12.014 1.638 1.517 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -13.177 2.180 0.680 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.994 2.903 -0.300 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -14.431 1.708 0.973 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -15.169 2.042 0.368 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.718 0.543 1.637 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.822 0.016 1.533 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.592 -0.091 2.417 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.527 0.934 2.773 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 44 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11