REMARK Name = BDB038191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.669 -1.393 -0.031 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.630 -1.948 -0.437 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.664 -1.800 0.703 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.816 -0.398 1.165 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.481 0.078 1.605 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.599 -0.026 0.503 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.821 -1.062 -1.725 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.750 -2.032 -2.711 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.965 -2.329 -3.889 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.588 -2.761 -2.729 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.567 -2.571 -1.867 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.694 -1.594 -0.954 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.799 -0.832 -0.871 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.939 -0.219 -1.545 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.657 0.401 -0.784 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.997 0.514 -1.377 0.00 0.00 +0.186 A ATOM 17 C LIG 1 11.355 -0.810 -0.748 0.00 0.00 +0.294 A ATOM 18 O LIG 1 12.550 -1.072 -0.600 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.321 -1.664 -0.342 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.949 -1.356 -0.644 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.646 -0.126 -1.247 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.316 0.225 -1.543 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.262 -0.653 -1.286 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.556 -1.869 -0.672 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.880 -2.221 -0.369 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.708 0.814 -1.586 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.688 -2.934 0.327 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.575 -2.736 1.565 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.310 -3.931 -0.653 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.077 1.329 -1.677 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.856 2.618 -2.231 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 11.402 4.292 1.146 0.00 0.00 +0.128 C ATOM 33 N LIG 1 11.876 3.498 0.044 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.352 2.621 0.240 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 11.341 3.643 -1.219 0.00 0.00 +0.250 C ATOM 36 O LIG 1 10.541 4.524 -1.526 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -2.791 -0.294 2.265 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -4.186 0.191 1.817 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -4.157 1.634 1.270 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -5.160 1.869 0.139 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -6.422 1.165 0.380 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -6.334 -0.286 0.597 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -4.893 -0.747 0.833 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -7.530 1.834 0.886 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -8.836 1.420 0.628 0.00 0.00 +0.003 A ATOM 46 C LIG 1 -9.339 0.309 -0.237 0.00 0.00 +0.146 C ATOM 47 N LIG 1 -10.785 0.400 -0.100 0.00 0.00 -0.282 N ATOM 48 C LIG 1 -11.166 1.485 0.661 0.00 0.00 +0.248 C ATOM 49 O LIG 1 -12.290 1.888 0.887 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.936 2.123 1.139 0.00 0.00 +0.043 A ATOM 51 C LIG 1 -9.818 3.250 1.925 0.00 0.00 +0.013 A ATOM 52 C LIG 1 -8.529 3.689 2.196 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.413 2.995 1.680 0.00 0.00 +0.023 A BRANCH 47 54 ATOM 54 C LIG 1 -11.676 -0.471 -0.857 0.00 0.00 +0.163 C ATOM 55 C LIG 1 -12.403 0.323 -1.943 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.808 0.848 -2.885 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.759 0.477 -1.799 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.217 1.026 -2.511 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.558 0.077 -0.759 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.763 0.323 -0.768 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.899 -0.649 0.387 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.610 -1.340 -0.021 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11