REMARK Name = BDB030781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 2.688 1.204 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.548 1.374 0.843 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.622 1.061 -0.027 0.00 0.00 +0.022 A ATOM 4 C LIG 1 2.965 -0.350 -0.411 0.00 0.00 +0.056 A ATOM 5 N LIG 1 2.070 -1.370 -0.038 0.00 0.00 -0.337 N ATOM 6 H LIG 1 1.230 -1.017 0.412 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 1.715 -2.535 -0.873 0.00 0.00 +0.105 C ATOM 8 C LIG 1 0.959 -2.071 -2.120 0.00 0.00 +0.031 C ATOM 9 C LIG 1 2.928 -3.400 -1.228 0.00 0.00 +0.254 C ATOM 10 O LIG 1 3.841 -2.650 -2.027 0.00 0.00 -0.459 OA ATOM 11 C LIG 1 4.649 -1.909 -1.230 0.00 0.00 +0.346 C ATOM 12 O LIG 1 5.677 -2.335 -0.723 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 4.135 -0.540 -1.060 0.00 0.00 +0.145 A ATOM 14 C LIG 1 4.984 0.566 -1.557 0.00 0.00 +0.267 A ATOM 15 N LIG 1 4.561 1.860 -1.298 0.00 0.00 -0.310 N ATOM 16 C LIG 1 5.374 2.958 -1.805 0.00 0.00 +0.152 C ATOM 17 O LIG 1 5.994 0.317 -2.214 0.00 0.00 -0.267 OA ATOM 18 C LIG 1 3.411 2.127 -0.503 0.00 0.00 +0.054 A ATOM 19 C LIG 1 3.078 3.446 -0.152 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.002 3.719 0.692 0.00 0.00 +0.025 A ENDROOT BRANCH 1 21 ATOM 21 N LIG 1 0.203 3.000 2.126 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.082 3.997 2.275 0.00 0.00 +0.154 HD BRANCH 21 25 ATOM 23 C LIG 1 -2.584 0.679 1.961 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.431 1.303 1.653 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 -0.997 2.311 2.442 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -1.698 2.686 3.580 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -1.208 3.967 4.616 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 -2.844 1.980 3.841 0.00 0.00 +0.137 A ATOM 29 N LIG 1 -3.300 0.989 3.053 0.00 0.00 -0.221 NA BRANCH 23 36 ATOM 30 C LIG 1 -2.495 -3.029 -0.263 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -2.944 -1.720 -0.909 0.00 0.00 +0.133 C ATOM 32 O LIG 1 -4.377 -1.761 -1.030 0.00 0.00 -0.371 OA ATOM 33 C LIG 1 -5.065 -0.794 -0.222 0.00 0.00 +0.133 C ATOM 34 C LIG 1 -6.530 -1.206 -0.169 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -4.471 -0.673 1.198 0.00 0.00 +0.139 C ATOM 36 N LIG 1 -3.045 -0.324 1.132 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -2.393 -0.481 -0.166 0.00 0.00 +0.139 C ENDBRANCH 23 36 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 3