REMARK Name = BDB028938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.915 -0.927 -3.904 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.765 -0.231 -3.370 0.00 0.00 -0.302 N ATOM 3 C LIG 1 2.974 1.036 -2.813 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.073 1.577 -2.736 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 1.757 1.641 -2.314 0.00 0.00 +0.091 A ATOM 6 C LIG 1 1.459 2.874 -1.677 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.100 2.861 -1.406 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -0.417 1.668 -1.851 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.585 0.924 -2.413 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.412 -0.311 -2.932 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.512 -0.830 -3.390 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.321 3.989 -1.338 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.425 4.451 -0.024 0.00 0.00 +0.135 A ATOM 14 F LIG 1 1.725 3.871 0.964 0.00 0.00 -0.205 F ATOM 15 C LIG 1 3.260 5.517 0.302 0.00 0.00 +0.085 A ATOM 16 C LIG 1 4.006 6.143 -0.699 0.00 0.00 +0.132 A ATOM 17 C LIG 1 3.917 5.705 -2.032 0.00 0.00 +0.079 A ATOM 18 C LIG 1 3.071 4.623 -2.337 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 4.659 6.319 -3.175 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.452 5.982 -4.335 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.580 7.284 -2.893 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.705 7.622 -1.945 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.054 7.741 -3.658 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 4.816 7.193 -0.350 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 4.754 7.340 0.610 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.799 1.240 -1.706 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -2.042 0.161 -0.657 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.054 -0.001 0.296 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.197 0.535 0.185 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -3.109 -0.455 -0.672 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.021 -0.906 1.389 0.00 0.00 +0.057 A ATOM 32 C LIG 1 0.138 -0.959 2.166 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.514 0.026 1.829 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 0.168 -1.836 3.231 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -0.858 -2.651 3.566 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -1.984 -2.620 2.818 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.085 -1.744 1.733 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -3.022 -3.443 3.188 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -2.761 -4.522 4.149 0.00 0.00 +0.138 C ATOM 40 C LIG 1 -3.931 -5.498 3.971 0.00 0.00 +0.140 C ATOM 41 C LIG 1 -4.976 -4.745 3.168 0.00 0.00 +0.039 C ATOM 42 C LIG 1 -5.634 -5.838 2.365 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -4.498 -6.810 2.118 0.00 0.00 +0.160 C ATOM 44 O LIG 1 -3.567 -6.658 3.198 0.00 0.00 -0.375 OA ATOM 45 C LIG 1 -4.154 -3.757 2.333 0.00 0.00 +0.112 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7