REMARK Name = BDB006271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.787 -0.169 -0.914 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.036 0.243 0.209 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.260 -0.127 -0.105 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.653 -0.148 0.405 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.410 -0.713 -0.758 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.553 -0.935 -1.879 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.824 -1.355 -2.993 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.234 -0.568 -1.414 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -0.966 -0.492 -1.968 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.779 -0.998 -0.723 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.482 -1.404 -1.799 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.843 -1.676 -1.758 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.496 -2.098 -2.990 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.604 -1.544 -0.596 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.811 -1.766 -0.537 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.833 -1.110 0.609 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.673 -0.945 2.105 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.517 -0.865 0.526 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.015 1.286 0.749 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.145 1.657 2.101 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.479 2.967 2.455 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.688 3.921 1.463 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.095 5.534 1.901 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.567 3.577 0.120 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.233 2.268 -0.236 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.806 -0.485 -1.681 0.00 0.00 +0.321 A ATOM 27 N LIG 1 -5.393 -0.890 -0.470 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -4.068 -0.801 -0.227 0.00 0.00 +0.247 A ATOM 29 C LIG 1 -3.171 -0.282 -1.131 0.00 0.00 +0.145 A ATOM 30 C LIG 1 -3.697 0.046 -2.364 0.00 0.00 +0.149 A ATOM 31 N LIG 1 -5.012 -0.026 -2.654 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.953 -1.062 -0.964 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -7.144 -0.531 -2.004 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 -3.587 -1.353 0.940 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 -4.590 -1.969 1.745 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.480 1.059 1.403 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -1.453 0.261 2.706 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -2.766 1.864 1.247 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6