REMARK Name = BDB011588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.488 -0.679 0.836 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.488 -0.561 -0.135 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.292 -0.616 0.539 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.111 -0.405 0.114 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.994 -1.110 1.088 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.651 -1.234 2.446 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.322 -1.105 2.768 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.033 -1.303 3.713 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.442 -1.527 3.344 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.627 -0.907 1.823 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.956 -0.937 2.024 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.361 -1.278 0.691 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.715 -2.112 -0.391 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -2.732 -2.994 -1.113 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.059 -2.162 -0.804 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.041 -1.430 -0.136 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.690 -0.643 0.954 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -6.900 0.262 1.776 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.363 -0.567 1.371 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 1 21 ATOM 20 C LIG 1 4.524 0.583 0.068 0.00 0.00 +0.131 A ATOM 21 C LIG 1 3.930 -0.571 0.602 0.00 0.00 +0.059 A ATOM 22 C LIG 1 4.758 -1.643 0.963 0.00 0.00 +0.015 A ATOM 23 C LIG 1 6.138 -1.583 0.748 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.706 -0.446 0.173 0.00 0.00 +0.004 A ATOM 25 C LIG 1 5.899 0.637 -0.171 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 3.646 2.569 0.808 0.00 0.00 +0.277 C ATOM 27 O LIG 1 3.767 1.670 -0.297 0.00 0.00 -0.494 OA ENDBRANCH 20 27 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -1.496 1.079 0.007 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -1.088 2.034 0.954 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -1.483 3.371 0.840 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -2.302 3.775 -0.216 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -2.731 2.835 -1.155 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.335 1.499 -1.041 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -2.703 5.146 -0.334 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.022 6.258 -0.437 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.714 -0.522 -1.578 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.271 -1.821 -2.255 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.113 0.703 -2.263 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6