REMARK Name = BDB037955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.683 -1.802 0.472 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.268 -2.037 0.735 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -2.401 -1.357 -0.324 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -2.946 0.043 -0.606 0.00 0.00 +0.121 C ATOM 5 C LIG 1 -4.375 -0.013 -1.164 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -5.075 -1.335 -0.847 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.707 -1.413 2.367 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -7.279 -1.745 3.647 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -8.314 -1.729 5.023 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.966 -2.116 3.771 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -5.105 -2.147 2.740 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -5.567 -1.800 1.527 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -6.846 -1.436 1.324 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -9.058 -0.999 2.198 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -9.639 -1.414 2.922 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -14.226 0.274 -0.787 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -13.635 0.494 -2.156 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -14.392 0.703 -3.108 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -12.249 0.456 -2.269 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -11.655 0.700 -3.574 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -11.411 0.121 -1.162 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -11.994 -0.159 0.080 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -11.191 -0.528 1.171 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -9.797 -0.645 1.055 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -9.228 -0.308 -0.170 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -10.019 0.055 -1.269 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -13.439 -0.061 0.242 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -15.600 0.320 -0.607 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -16.162 1.601 -0.887 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -18.156 0.697 -3.998 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -17.161 0.794 -2.964 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -16.187 0.602 -3.206 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -17.384 1.491 -1.798 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -18.456 2.025 -1.519 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -2.089 0.687 -1.556 0.00 0.00 -0.374 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.463 1.874 -1.062 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 -0.370 1.575 -0.035 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 O LIG 1 0.231 2.795 0.403 0.00 0.00 -0.375 OA BRANCH 38 39 ATOM 39 C LIG 1 1.020 2.624 1.583 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 2.402 2.038 1.294 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 3.006 1.668 2.533 0.00 0.00 -0.375 OA BRANCH 41 42 ATOM 42 C LIG 1 4.377 1.286 2.425 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 4.608 0.049 1.549 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 5.847 -0.615 1.798 0.00 0.00 -0.377 OA BRANCH 44 45 ATOM 45 C LIG 1 7.004 0.177 1.550 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 C LIG 1 8.233 -0.713 1.686 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 8.366 -1.677 0.507 0.00 0.00 +0.231 C BRANCH 47 48 ATOM 48 O LIG 1 9.397 -2.640 0.735 0.00 0.00 -0.492 OA BRANCH 48 49 ATOM 49 C LIG 1 10.704 -2.297 0.520 0.00 0.00 +0.121 A ATOM 50 C LIG 1 11.168 -1.061 0.056 0.00 0.00 +0.051 A ATOM 51 C LIG 1 12.539 -0.876 -0.056 0.00 0.00 -0.015 A ATOM 52 C LIG 1 13.305 0.328 -0.494 0.00 0.00 +0.144 C ATOM 53 N LIG 1 14.687 -0.074 -0.274 0.00 0.00 -0.282 N ATOM 54 C LIG 1 14.789 -1.417 0.057 0.00 0.00 +0.248 C ATOM 55 O LIG 1 15.791 -2.097 0.165 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 13.421 -1.907 0.258 0.00 0.00 +0.042 A ATOM 57 C LIG 1 12.994 -3.145 0.690 0.00 0.00 +0.017 A ATOM 58 C LIG 1 11.616 -3.329 0.826 0.00 0.00 +0.046 A BRANCH 53 59 ATOM 59 C LIG 1 15.800 0.757 -0.719 0.00 0.00 +0.163 C ATOM 60 C LIG 1 16.188 0.453 -2.174 0.00 0.00 +0.240 C ATOM 61 O LIG 1 15.382 0.087 -3.029 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 17.488 0.735 -2.523 0.00 0.00 -0.255 N ATOM 63 H LIG 1 17.732 0.565 -3.489 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 18.455 1.335 -1.755 0.00 0.00 +0.219 C ATOM 65 O LIG 1 19.532 1.675 -2.238 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 18.090 1.637 -0.319 0.00 0.00 +0.098 C ATOM 67 C LIG 1 17.027 0.677 0.190 0.00 0.00 +0.041 C ENDBRANCH 53 59 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 22