REMARK Name = BDB038060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.658 1.332 -0.865 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.312 1.402 0.433 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.267 1.630 1.526 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.493 2.948 1.304 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.663 3.281 -0.188 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.591 2.048 -1.089 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.403 0.084 -2.800 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.844 -0.021 -4.066 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.708 -0.594 -5.438 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.530 0.355 -4.178 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.792 0.805 -3.145 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.388 0.885 -1.945 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.672 0.532 -1.757 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.775 -0.241 -2.629 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.017 -1.048 -3.195 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.973 -1.084 0.487 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.703 -0.095 1.597 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.556 0.063 2.474 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.495 0.597 1.574 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.230 1.553 2.639 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.529 0.399 0.546 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.792 -0.527 -0.469 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.857 -0.735 -1.499 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.638 -0.041 -1.536 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.402 0.898 -0.531 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.324 1.109 0.503 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.050 -1.271 -0.470 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.194 -1.727 0.566 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.524 -2.698 -0.419 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.868 -3.224 1.322 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.509 -2.879 1.002 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.051 -2.130 1.515 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.923 -3.265 -0.183 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.459 -4.016 -0.995 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 C LIG 1 -1.770 3.100 2.170 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -3.018 2.379 1.919 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -3.814 2.855 0.793 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.248 2.331 0.888 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -5.271 0.800 0.992 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -4.363 0.338 2.140 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -2.957 0.926 2.001 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -6.673 0.272 1.114 0.00 0.00 -0.006 A ATOM 43 C LIG 1 -7.431 -0.387 0.102 0.00 0.00 +0.058 A ATOM 44 C LIG 1 -8.669 -0.692 0.643 0.00 0.00 +0.189 A ATOM 45 O LIG 1 -8.699 -0.263 1.942 0.00 0.00 -0.458 OA ATOM 46 C LIG 1 -7.508 0.322 2.211 0.00 0.00 +0.199 A BRANCH 44 47 ATOM 47 C LIG 1 -9.854 -1.339 0.112 0.00 0.00 +0.280 C ATOM 48 N LIG 1 -9.857 -1.515 -1.260 0.00 0.00 -0.297 N ATOM 49 H LIG 1 -9.220 -0.927 -1.781 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -10.814 -1.683 0.796 0.00 0.00 -0.267 OA BRANCH 48 51 ATOM 51 C LIG 1 -11.022 -2.002 -1.991 0.00 0.00 +0.160 C ATOM 52 C LIG 1 -12.184 -1.010 -1.897 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -12.051 0.177 -2.197 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.384 -1.492 -1.447 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -14.142 -0.824 -1.410 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -13.644 -2.701 -0.856 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -14.771 -2.961 -0.440 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.492 -3.663 -0.705 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.410 -3.460 -1.750 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11