REMARK Name = BDB039385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.147 -0.103 0.482 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.346 0.595 1.706 0.00 0.00 +0.051 A ATOM 3 CL LIG 1 -0.980 1.099 2.703 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 1.630 0.886 2.182 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.701 0.459 1.426 0.00 0.00 +0.043 A ATOM 6 C LIG 1 4.135 0.623 1.681 0.00 0.00 +0.248 C ATOM 7 N LIG 1 4.801 -0.047 0.665 0.00 0.00 -0.282 N ATOM 8 C LIG 1 3.887 -0.551 -0.352 0.00 0.00 +0.144 C ATOM 9 O LIG 1 4.612 1.238 2.614 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.550 -0.237 0.232 0.00 0.00 -0.017 A ATOM 11 C LIG 1 1.284 -0.524 -0.249 0.00 0.00 +0.017 A ENDROOT BRANCH 1 18 ATOM 12 C LIG 1 -2.331 -4.489 -0.850 0.00 0.00 +0.150 C ATOM 13 N LIG 1 -3.086 -3.278 -1.061 0.00 0.00 -0.335 N ATOM 14 C LIG 1 -2.619 -2.018 -0.782 0.00 0.00 +0.141 A ATOM 15 C LIG 1 -3.628 -1.113 -1.099 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.376 0.259 -0.894 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -2.113 0.581 -0.363 0.00 0.00 +0.034 A ATOM 18 C LIG 1 -1.186 -0.420 -0.062 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -4.729 -1.878 -1.579 0.00 0.00 +0.029 A ATOM 20 N LIG 1 -1.398 -1.739 -0.286 0.00 0.00 -0.229 NA ATOM 21 C LIG 1 -4.365 -3.208 -1.549 0.00 0.00 +0.088 A BRANCH 16 22 ATOM 22 C LIG 1 -4.378 1.351 -1.189 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -5.452 1.420 -0.197 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 -6.479 2.394 -0.569 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -7.278 2.550 0.715 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -6.292 2.236 1.834 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -5.001 1.838 1.132 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 1 18 BRANCH 7 28 ATOM 28 C LIG 1 6.234 0.115 0.448 0.00 0.00 +0.163 C ATOM 29 C LIG 1 6.543 1.216 -0.581 0.00 0.00 +0.240 C ATOM 30 O LIG 1 5.717 2.017 -1.012 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 7.846 1.255 -1.024 0.00 0.00 -0.255 N ATOM 32 H LIG 1 8.036 1.970 -1.715 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 8.713 0.192 -1.052 0.00 0.00 +0.219 C ATOM 34 O LIG 1 9.690 0.191 -1.794 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 8.408 -0.952 -0.113 0.00 0.00 +0.098 C ATOM 36 C LIG 1 6.909 -1.180 0.007 0.00 0.00 +0.041 C ENDBRANCH 7 28 TORSDOF 4