REMARK Name = BDB045644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -0.101 0.869 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.716 -0.803 0.131 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.725 0.358 0.892 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.934 1.185 1.666 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -0.418 0.912 1.662 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.172 0.392 0.665 0.00 0.00 -0.010 A ATOM 7 C LIG 1 3.941 -0.777 0.626 0.00 0.00 +0.011 A ATOM 8 C LIG 1 5.327 -0.725 0.415 0.00 0.00 +0.024 A ATOM 9 C LIG 1 5.971 0.498 0.236 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.210 1.671 0.286 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.827 1.619 0.498 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 7.359 0.636 0.029 0.00 0.00 -0.269 N ATOM 13 H LIG 1 7.693 1.578 -0.106 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 8.280 -0.373 -0.220 0.00 0.00 +0.308 C ATOM 15 N LIG 1 9.566 0.150 -0.237 0.00 0.00 -0.269 N ATOM 16 H LIG 1 9.672 1.064 0.176 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 8.000 -1.551 -0.397 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 10.761 -0.522 -0.565 0.00 0.00 +0.035 A ATOM 19 C LIG 1 11.964 0.160 -0.335 0.00 0.00 +0.025 A ATOM 20 C LIG 1 13.192 -0.434 -0.643 0.00 0.00 +0.022 A ATOM 21 C LIG 1 13.223 -1.714 -1.188 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 14.731 -2.446 -1.569 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 12.036 -2.400 -1.429 0.00 0.00 +0.022 A ATOM 24 C LIG 1 10.808 -1.804 -1.120 0.00 0.00 +0.025 A ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 25 ATOM 25 N LIG 1 -1.892 -0.660 0.629 0.00 0.00 -0.279 N ATOM 26 H LIG 1 -1.900 -1.400 -0.059 0.00 0.00 +0.155 HD BRANCH 25 32 ATOM 27 C LIG 1 -5.493 -0.005 0.672 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -5.516 1.335 0.688 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -4.338 1.982 0.670 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -4.370 3.478 0.655 0.00 0.00 +0.088 C ATOM 31 N LIG 1 -3.139 1.389 0.617 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 -3.113 0.051 0.633 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -4.286 -0.683 0.664 0.00 0.00 +0.087 A BRANCH 27 37 ATOM 34 N LIG 1 -8.729 -0.157 -1.413 0.00 0.00 -0.300 NA ATOM 35 C LIG 1 -7.486 -0.929 -1.659 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -6.906 -1.656 -0.419 0.00 0.00 +0.122 C ATOM 37 N LIG 1 -6.700 -0.728 0.713 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -7.900 0.090 1.001 0.00 0.00 +0.122 C ATOM 39 C LIG 1 -8.480 0.760 -0.271 0.00 0.00 +0.103 C BRANCH 34 41 ATOM 40 C LIG 1 -11.210 -0.306 -1.251 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -9.878 -1.048 -1.205 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 27 37 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 7