REMARK Name = BDB006285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.600 -0.897 0.409 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.615 -0.594 -0.559 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.577 -0.648 0.135 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.049 -0.520 0.004 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.540 -1.082 1.307 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.455 -1.464 2.150 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.469 -1.952 3.268 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.267 -1.184 1.373 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.025 -1.415 1.543 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.900 -1.230 1.603 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.867 -1.034 0.683 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.218 -1.180 0.958 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -7.175 -0.948 -0.116 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.693 -1.556 2.217 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.885 -1.707 2.477 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.633 -1.762 3.251 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.123 -2.192 4.846 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.339 -1.604 2.940 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.741 0.110 -0.324 0.00 0.00 +0.245 A ATOM 20 C LIG 1 3.007 -0.827 0.361 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.759 -1.716 1.094 0.00 0.00 +0.147 A ATOM 22 N LIG 1 5.109 -1.740 1.085 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.751 -0.825 0.344 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.091 0.112 -0.355 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 7.145 -0.858 0.282 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.777 -1.595 1.365 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.762 0.402 -0.098 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.956 2.091 -1.573 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.090 1.175 -0.907 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.348 0.961 -0.163 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.067 1.907 0.841 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.371 3.260 0.660 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.967 3.693 -0.526 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.262 2.766 -1.528 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.958 1.413 -1.346 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.275 5.080 -0.715 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.525 6.202 -0.876 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.888 -0.425 -2.033 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.196 -1.531 -2.839 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.463 0.947 -2.554 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7