REMARK Name = BDB005350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.442 0.033 -0.227 0.00 0.00 -0.281 N ATOM 2 C LIG 1 0.316 -0.734 0.380 0.00 0.00 +0.156 C ATOM 3 C LIG 1 -0.815 0.025 -0.189 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.414 1.033 -1.011 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.463 1.720 -1.514 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.533 1.173 -0.943 0.00 0.00 +0.149 A ATOM 7 N LIG 1 -2.172 0.088 -0.128 0.00 0.00 -0.322 N ATOM 8 C LIG 1 1.025 1.079 -1.073 0.00 0.00 +0.268 C ATOM 9 O LIG 1 1.718 1.864 -1.697 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 9.129 1.182 0.918 0.00 0.00 +0.129 C ATOM 11 N LIG 1 7.702 0.976 0.968 0.00 0.00 -0.302 N ATOM 12 H LIG 1 7.309 0.911 1.891 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.102 0.182 0.021 0.00 0.00 +0.302 C ATOM 14 N LIG 1 5.724 0.042 0.148 0.00 0.00 -0.286 N ATOM 15 C LIG 1 5.091 -1.000 -0.661 0.00 0.00 +0.111 C ATOM 16 C LIG 1 3.675 -0.641 -1.092 0.00 0.00 +0.041 C ATOM 17 C LIG 1 2.836 -0.240 0.121 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.499 0.941 0.832 0.00 0.00 +0.041 C ATOM 19 C LIG 1 4.928 0.600 1.243 0.00 0.00 +0.111 C ATOM 20 O LIG 1 7.751 -0.355 -0.873 0.00 0.00 -0.253 OA ENDBRANCH 1 17 BRANCH 2 21 ATOM 21 C LIG 1 0.368 -2.198 -0.006 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.331 -2.610 -1.351 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.393 -3.965 -1.686 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.497 -4.922 -0.680 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 0.570 -6.590 -1.090 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.544 -4.535 0.657 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.483 -3.180 0.993 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -3.890 1.645 -1.188 0.00 0.00 +0.097 A ATOM 29 C LIG 1 -4.733 2.169 -0.222 0.00 0.00 +0.231 A ATOM 30 N LIG 1 -5.989 2.598 -0.467 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 -6.391 2.530 -1.745 0.00 0.00 +0.321 A ATOM 32 N LIG 1 -5.659 2.068 -2.767 0.00 0.00 -0.202 NA ATOM 33 C LIG 1 -4.412 1.653 -2.463 0.00 0.00 +0.133 A BRANCH 29 34 ATOM 34 O LIG 1 -4.260 2.223 1.079 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -5.105 2.958 1.960 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 O LIG 1 -7.662 2.935 -2.088 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 -8.371 3.525 -1.008 0.00 0.00 +0.280 C ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 -3.086 -0.791 0.597 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.715 -0.953 2.070 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -3.264 -2.140 -0.099 0.00 0.00 +0.030 C ENDBRANCH 7 38 TORSDOF 6