REMARK Name = BDB038282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.255 -4.107 -0.217 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.971 -3.868 1.048 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.182 -2.890 1.958 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.217 -3.308 2.167 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.917 -3.683 0.928 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.100 -4.634 0.017 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -2.570 -1.256 -1.972 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -1.562 -0.963 -2.875 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -1.633 0.352 -3.976 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -0.466 -1.791 -2.838 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.335 -2.826 -1.982 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.340 -3.050 -1.123 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.447 -2.290 -1.112 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -3.761 -0.481 -1.970 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.547 0.509 -2.040 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.090 1.040 0.630 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.627 -0.359 0.819 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.797 -0.484 1.192 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.769 -1.439 0.588 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.497 -1.242 -0.051 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.054 0.066 -0.300 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.815 0.303 -0.931 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -4.976 -0.749 -1.312 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.435 -2.047 -1.089 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.670 -2.293 -0.470 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.870 1.209 0.100 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.237 -2.795 0.956 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.670 -2.897 2.427 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -10.333 -3.304 0.018 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -9.937 2.051 1.044 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -9.442 3.379 1.142 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -10.719 4.482 -2.265 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -10.581 3.947 -0.935 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.188 3.179 -0.659 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -9.427 4.119 -0.194 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -8.480 4.820 -0.540 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 0.966 -2.463 3.100 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 1.518 -1.114 2.619 0.00 0.00 +0.004 C ATOM 39 C LIG 1 0.933 -0.243 1.475 0.00 0.00 +0.011 C ATOM 40 C LIG 1 2.387 0.145 1.068 0.00 0.00 -0.026 C ATOM 41 C LIG 1 2.623 0.076 -0.447 0.00 0.00 +0.026 C ATOM 42 C LIG 1 4.091 0.363 -0.764 0.00 0.00 +0.105 C ATOM 43 N LIG 1 4.472 1.671 -0.199 0.00 0.00 -0.330 N ATOM 44 C LIG 1 4.315 1.745 1.262 0.00 0.00 +0.105 C ATOM 45 C LIG 1 2.847 1.503 1.624 0.00 0.00 +0.026 C ATOM 46 C LIG 1 2.870 -1.106 1.863 0.00 0.00 +0.011 C BRANCH 43 47 ATOM 47 C LIG 1 5.725 2.087 -0.692 0.00 0.00 +0.030 A ATOM 48 C LIG 1 6.944 1.751 -0.084 0.00 0.00 +0.037 A ATOM 49 C LIG 1 8.109 2.180 -0.695 0.00 0.00 +0.051 A ATOM 50 C LIG 1 9.502 1.948 -0.329 0.00 0.00 +0.255 C ATOM 51 N LIG 1 10.269 2.574 -1.269 0.00 0.00 -0.222 N ATOM 52 C LIG 1 9.495 3.158 -2.238 0.00 0.00 +0.254 C ATOM 53 O LIG 1 9.841 3.771 -3.229 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.854 1.279 0.624 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 8.103 2.913 -1.865 0.00 0.00 +0.050 A ATOM 56 C LIG 1 6.929 3.267 -2.494 0.00 0.00 +0.015 A ATOM 57 C LIG 1 5.737 2.843 -1.895 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 11.720 2.488 -1.363 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.105 1.047 -1.694 0.00 0.00 +0.240 C ATOM 60 O LIG 1 11.580 0.405 -2.602 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.062 0.465 -0.903 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.286 -0.492 -1.148 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 13.326 0.774 0.404 0.00 0.00 +0.219 C ATOM 64 O LIG 1 13.914 -0.029 1.124 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 12.810 2.092 0.922 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.496 3.082 -0.187 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11