REMARK Name = BDB038287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.742 -2.992 1.560 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.900 -3.125 2.737 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.493 -2.586 2.445 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -0.471 -1.479 1.371 0.00 0.00 +0.060 C ATOM 5 C LIG 1 -1.798 -0.710 1.375 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -2.962 -1.646 1.033 0.00 0.00 +0.109 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.695 -0.583 1.411 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 1.991 -1.257 1.383 0.00 0.00 +0.091 C ATOM 9 C LIG 1 2.963 -0.074 1.526 0.00 0.00 -0.012 C ATOM 10 C LIG 1 4.344 -0.516 2.043 0.00 0.00 +0.027 C ATOM 11 C LIG 1 5.117 -1.330 1.000 0.00 0.00 +0.105 C ATOM 12 N LIG 1 5.245 -0.555 -0.242 0.00 0.00 -0.330 N ATOM 13 C LIG 1 3.970 -0.120 -0.828 0.00 0.00 +0.105 C ATOM 14 C LIG 1 3.154 0.686 0.185 0.00 0.00 +0.027 C ATOM 15 C LIG 1 2.226 0.819 2.547 0.00 0.00 +0.023 C ATOM 16 C LIG 1 0.760 0.374 2.511 0.00 0.00 +0.085 C BRANCH 12 17 ATOM 17 C LIG 1 6.432 0.130 -0.488 0.00 0.00 +0.030 A ATOM 18 C LIG 1 7.670 -0.516 -0.305 0.00 0.00 +0.037 A ATOM 19 C LIG 1 8.836 0.172 -0.585 0.00 0.00 +0.051 A ATOM 20 C LIG 1 10.231 -0.252 -0.494 0.00 0.00 +0.255 C ATOM 21 N LIG 1 10.993 0.805 -0.918 0.00 0.00 -0.222 N ATOM 22 C LIG 1 10.215 1.880 -1.242 0.00 0.00 +0.254 C ATOM 23 O LIG 1 10.552 2.987 -1.609 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 10.590 -1.352 -0.121 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 8.827 1.470 -1.044 0.00 0.00 +0.050 A ATOM 26 C LIG 1 7.649 2.152 -1.245 0.00 0.00 +0.015 A ATOM 27 C LIG 1 6.456 1.468 -0.966 0.00 0.00 +0.024 A BRANCH 21 28 ATOM 28 C LIG 1 12.448 0.798 -0.888 0.00 0.00 +0.171 C ATOM 29 C LIG 1 12.926 1.694 0.259 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.377 1.732 1.359 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.037 2.455 0.010 0.00 0.00 -0.255 N ATOM 32 H LIG 1 14.377 2.987 0.801 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 14.317 3.045 -1.193 0.00 0.00 +0.219 C ATOM 34 O LIG 1 15.096 3.993 -1.258 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 13.564 2.535 -2.397 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.124 1.091 -2.228 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 42 ATOM 37 C LIG 1 -5.833 -4.414 0.406 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -5.856 -5.639 1.056 0.00 0.00 +0.099 A ATOM 39 CL LIG 1 -7.106 -6.801 0.843 0.00 0.00 -0.078 Cl ATOM 40 C LIG 1 -4.799 -5.894 1.895 0.00 0.00 +0.137 A ATOM 41 N LIG 1 -3.780 -5.035 2.094 0.00 0.00 -0.221 NA ATOM 42 C LIG 1 -3.808 -3.871 1.427 0.00 0.00 +0.220 A ATOM 43 N LIG 1 -4.815 -3.547 0.597 0.00 0.00 -0.198 NA BRANCH 37 44 ATOM 44 N LIG 1 -6.915 -4.062 -0.445 0.00 0.00 -0.298 N ATOM 45 H LIG 1 -7.176 -4.856 -1.022 0.00 0.00 +0.154 HD BRANCH 44 53 ATOM 46 C LIG 1 -7.213 2.061 -0.823 0.00 0.00 +0.186 A ATOM 47 C LIG 1 -8.072 2.131 -2.062 0.00 0.00 +0.294 A ATOM 48 O LIG 1 -8.516 3.232 -2.397 0.00 0.00 -0.264 OA ATOM 49 N LIG 1 -8.322 0.950 -2.772 0.00 0.00 -0.303 N ATOM 50 C LIG 1 -7.973 -0.328 -2.214 0.00 0.00 +0.053 A ATOM 51 C LIG 1 -7.223 -0.371 -1.032 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -6.857 -1.599 -0.452 0.00 0.00 +0.033 A ATOM 53 C LIG 1 -7.219 -2.818 -1.029 0.00 0.00 +0.033 A ATOM 54 C LIG 1 -8.006 -2.773 -2.181 0.00 0.00 +0.025 A ATOM 55 C LIG 1 -8.372 -1.552 -2.769 0.00 0.00 +0.028 A ATOM 56 C LIG 1 -6.820 0.863 -0.367 0.00 0.00 +0.061 A BRANCH 49 57 ATOM 57 C LIG 1 -9.055 1.040 -4.056 0.00 0.00 +0.085 C ATOM 58 C LIG 1 -8.426 2.030 -5.048 0.00 0.00 +0.030 C ATOM 59 C LIG 1 -10.541 1.336 -3.842 0.00 0.00 +0.030 C ENDBRANCH 49 57 BRANCH 46 60 ATOM 60 O LIG 1 -6.915 3.284 -0.245 0.00 0.00 -0.477 OA BRANCH 60 61 ATOM 61 C LIG 1 -6.160 3.326 0.957 0.00 0.00 +0.324 C BRANCH 61 65 ATOM 62 C LIG 1 -9.187 2.909 3.221 0.00 0.00 +0.128 C ATOM 63 N LIG 1 -8.262 3.321 2.197 0.00 0.00 -0.316 N ATOM 64 H LIG 1 -8.635 3.654 1.312 0.00 0.00 +0.148 HD ATOM 65 C LIG 1 -6.948 2.896 2.195 0.00 0.00 +0.250 C ATOM 66 O LIG 1 -6.433 2.255 3.107 0.00 0.00 -0.272 OA ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 44 53 ENDBRANCH 37 44 ENDBRANCH 1 42 TORSDOF 10