REMARK Name = BDB038136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.579 2.242 2.642 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.712 0.846 2.224 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.339 0.173 2.158 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.401 0.310 3.492 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.538 1.801 3.831 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.827 2.489 3.876 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.917 3.230 1.692 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.055 4.451 2.338 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.462 5.433 2.219 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.983 4.860 3.089 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.848 4.148 3.213 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.768 2.977 2.560 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.783 2.507 1.812 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.013 2.735 0.937 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.475 3.498 0.452 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.048 -1.091 -2.721 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.345 -2.367 -2.321 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -8.784 -3.435 -2.754 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.210 -2.277 -1.504 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -6.856 -1.035 -0.874 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.552 0.128 -1.225 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.239 1.364 -0.629 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.226 1.485 0.329 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.566 0.318 0.706 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.866 -0.918 0.111 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.633 0.074 -2.202 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -6.457 -3.515 -1.203 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.197 -4.397 -0.196 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.059 -4.313 -2.455 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.087 -1.250 -3.618 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.730 -0.124 -4.183 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.841 1.915 -3.369 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.734 1.276 -4.037 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.841 1.063 -5.021 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.783 0.581 -3.310 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.770 0.568 -2.082 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 1.755 -0.432 3.564 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.850 0.141 2.768 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.154 -0.123 3.380 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.264 0.596 2.614 0.00 0.00 +0.023 C ATOM 41 C LIG 1 5.267 0.255 1.112 0.00 0.00 +0.021 C ATOM 42 C LIG 1 4.121 -0.695 0.746 0.00 0.00 +0.023 C ATOM 43 C LIG 1 2.793 -0.223 1.345 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 6.614 -0.281 0.649 0.00 0.00 -0.043 A ATOM 45 C LIG 1 7.355 0.439 -0.306 0.00 0.00 +0.017 A ATOM 46 C LIG 1 8.585 -0.067 -0.683 0.00 0.00 +0.050 A ATOM 47 C LIG 1 9.578 0.457 -1.618 0.00 0.00 +0.255 C ATOM 48 N LIG 1 10.613 -0.441 -1.637 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.411 -1.453 -0.740 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.157 -2.361 -0.423 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.461 1.499 -2.233 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.090 -1.237 -0.153 0.00 0.00 +0.049 A ATOM 53 C LIG 1 8.395 -1.974 0.783 0.00 0.00 +0.014 A ATOM 54 C LIG 1 7.145 -1.487 1.180 0.00 0.00 +0.005 A BRANCH 48 55 ATOM 55 C LIG 1 11.864 -0.177 -2.331 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.873 0.420 -1.343 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.558 0.995 -0.302 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.195 0.342 -1.721 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.861 0.753 -1.081 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.727 -0.334 -2.791 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.940 -0.364 -2.980 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.745 -0.976 -3.744 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.470 -1.394 -3.026 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11