REMARK Name = BDB038134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.768 0.324 -2.171 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.405 -0.117 -2.463 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.017 -1.264 -1.536 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.068 -0.830 -0.070 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.094 0.280 0.184 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.258 0.220 -0.798 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.945 2.885 -3.439 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.291 3.277 -4.598 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.869 4.518 -5.638 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.118 2.623 -4.877 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.601 1.658 -4.094 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.277 1.324 -2.983 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.442 1.908 -2.654 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.178 3.506 -3.106 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.133 4.498 -3.316 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.252 -0.045 0.858 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.210 1.008 1.355 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.110 0.651 2.119 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.029 2.331 0.935 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.068 2.651 -0.086 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.208 1.648 -0.552 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.240 1.924 -1.538 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.096 3.199 -2.084 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.990 4.183 -1.656 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.953 3.920 -0.670 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.310 0.288 -0.035 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.920 3.373 1.493 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -11.334 3.275 0.918 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.941 3.400 3.029 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.448 -1.303 1.390 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.660 -2.387 0.914 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -9.831 -4.708 3.007 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -9.321 -3.619 2.217 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -9.704 -2.685 2.356 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.092 -3.686 1.596 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -7.403 -4.702 1.558 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 O LIG 1 1.204 -0.318 0.349 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 2.181 -1.259 0.843 0.00 0.00 +0.120 C ATOM 39 C LIG 1 3.230 -1.763 -0.191 0.00 0.00 +0.041 C ATOM 40 C LIG 1 4.283 -1.500 0.847 0.00 0.00 +0.007 C ATOM 41 C LIG 1 5.631 -0.985 0.450 0.00 0.00 +0.113 C ATOM 42 N LIG 1 6.172 -1.891 1.429 0.00 0.00 -0.328 N ATOM 43 C LIG 1 4.950 -2.651 1.538 0.00 0.00 +0.113 C ATOM 44 C LIG 1 3.355 -0.614 1.639 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 7.490 -2.319 1.662 0.00 0.00 +0.043 A ATOM 46 C LIG 1 8.648 -1.687 1.213 0.00 0.00 +0.070 A ATOM 47 C LIG 1 8.903 -0.496 0.375 0.00 0.00 +0.256 C ATOM 48 N LIG 1 10.262 -0.312 0.325 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.922 -1.318 0.957 0.00 0.00 +0.255 C ATOM 50 O LIG 1 12.120 -1.509 1.042 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 8.078 0.169 -0.220 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 9.907 -2.182 1.546 0.00 0.00 +0.051 A ATOM 53 C LIG 1 10.109 -3.311 2.318 0.00 0.00 +0.014 A ATOM 54 C LIG 1 8.976 -3.964 2.781 0.00 0.00 +0.003 A ATOM 55 C LIG 1 7.696 -3.471 2.461 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 10.893 0.748 -0.450 0.00 0.00 +0.171 C ATOM 57 C LIG 1 11.908 1.490 0.417 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.601 2.042 1.473 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 13.215 1.467 -0.004 0.00 0.00 -0.255 N ATOM 60 H LIG 1 13.872 1.942 0.601 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 13.786 0.614 -0.914 0.00 0.00 +0.219 C ATOM 62 O LIG 1 15.007 0.550 -1.034 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 12.855 -0.265 -1.712 0.00 0.00 +0.098 C ATOM 64 C LIG 1 11.455 0.313 -1.802 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11