REMARK Name = BDB038209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.247 -1.736 -2.435 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.001 -2.449 -2.694 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.001 -2.265 -1.548 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.941 -0.835 -0.999 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.464 -0.545 -0.438 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.573 -1.409 -1.056 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.568 -2.048 -3.772 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.321 -2.505 -5.060 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.557 -2.756 -6.230 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.006 -2.744 -5.372 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.989 -2.537 -4.511 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.289 -2.054 -3.294 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.555 -1.829 -2.905 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.911 -1.830 -3.368 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.426 -1.368 -4.110 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.253 0.005 0.518 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.621 -0.505 1.793 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.276 -0.449 2.836 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.310 -0.999 1.737 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.659 -1.218 0.474 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.290 -0.788 -0.700 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.686 -0.982 -1.958 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.438 -1.602 -2.085 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.829 -2.057 -0.919 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.424 -1.869 0.339 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.593 -0.135 -0.641 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.656 -1.404 3.003 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.683 -0.315 4.087 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.217 -2.728 3.526 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.498 0.594 0.665 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.122 1.157 -0.475 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.172 3.399 -0.836 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.923 2.707 -1.044 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.238 3.144 -1.645 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.505 1.734 -0.149 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.201 1.356 0.788 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 -2.058 -0.611 0.041 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.083 0.712 0.691 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.271 1.841 -0.228 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -3.729 2.071 -0.617 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -4.608 2.265 0.628 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -5.980 1.555 0.514 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.584 2.757 1.017 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -5.450 3.562 0.640 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.851 2.006 1.941 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -3.050 0.711 1.807 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.940 3.135 0.924 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -8.985 2.220 0.918 0.00 0.00 +0.003 A ATOM 49 C LIG 1 -8.972 0.730 1.008 0.00 0.00 +0.146 C ATOM 50 N LIG 1 -10.385 0.378 1.049 0.00 0.00 -0.282 N ATOM 51 C LIG 1 -11.191 1.481 0.824 0.00 0.00 +0.248 C ATOM 52 O LIG 1 -12.393 1.517 0.653 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -10.311 2.655 0.811 0.00 0.00 +0.043 A ATOM 54 C LIG 1 -10.670 3.984 0.716 0.00 0.00 +0.013 A ATOM 55 C LIG 1 -9.641 4.918 0.748 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -8.300 4.497 0.856 0.00 0.00 +0.023 A BRANCH 50 57 ATOM 57 C LIG 1 -10.825 -1.008 0.929 0.00 0.00 +0.163 C ATOM 58 C LIG 1 -10.969 -1.425 -0.543 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -10.292 -0.953 -1.456 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -11.832 -2.468 -0.791 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -11.913 -2.756 -1.757 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -12.569 -3.191 0.112 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -13.236 -4.157 -0.245 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -12.440 -2.793 1.564 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -12.110 -1.314 1.699 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11