REMARK Name = BDB005377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.024 -1.354 0.297 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.390 -0.554 -0.666 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.942 -0.684 -0.422 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.248 -0.268 -0.973 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.158 -1.003 -0.038 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.458 -1.793 0.910 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.887 -2.572 1.745 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.066 -1.531 0.635 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.137 -1.916 1.115 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.574 -0.984 -0.188 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.466 -0.943 0.907 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.040 -0.802 2.345 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.856 -0.980 0.668 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.367 -1.002 -0.626 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.490 -0.989 -1.699 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.105 -0.999 -3.307 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.111 -0.978 -1.488 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.487 -1.229 1.742 0.00 0.00 -0.020 A ATOM 19 C LIG 1 3.107 -1.073 1.591 0.00 0.00 +0.022 A ATOM 20 C LIG 1 2.469 -1.532 0.434 0.00 0.00 +0.079 A ATOM 21 C LIG 1 3.255 -2.177 -0.523 0.00 0.00 +0.225 A ATOM 22 N LIG 1 4.597 -2.329 -0.415 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.178 -1.848 0.706 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 2.624 -2.653 -1.660 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 3.478 -3.432 -2.492 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.206 -0.723 2.962 0.00 0.00 +0.132 C BRANCH 26 30 ATOM 27 C LIG 1 7.841 1.949 3.481 0.00 0.00 +0.128 C ATOM 28 N LIG 1 7.074 0.728 3.510 0.00 0.00 -0.318 N ATOM 29 H LIG 1 7.202 0.108 4.300 0.00 0.00 +0.148 HD ATOM 30 C LIG 1 5.946 0.584 2.725 0.00 0.00 +0.217 C ATOM 31 O LIG 1 5.574 1.438 1.927 0.00 0.00 -0.275 OA ENDBRANCH 26 30 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -2.503 1.229 -0.937 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.886 1.903 -2.108 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.146 3.277 -2.089 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.033 3.998 -0.897 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -2.660 3.339 0.277 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -2.401 1.966 0.258 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -3.300 5.406 -0.880 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -3.513 6.547 -0.871 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 1.054 0.250 -1.687 0.00 0.00 +0.083 C ATOM 41 C LIG 1 1.076 1.735 -1.329 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.501 0.008 -3.091 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 8