REMARK Name = BDB064136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.642 0.795 -2.552 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.774 -0.050 -2.986 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.850 -0.225 -2.110 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.965 0.262 -2.311 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.111 0.329 -4.364 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.235 1.540 -4.722 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.813 2.082 -3.369 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.746 0.827 -0.528 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.314 0.146 -1.020 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.478 1.165 -1.066 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.368 1.712 -0.418 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.986 0.969 0.893 0.00 0.00 +0.141 C BRANCH 12 17 ATOM 13 C LIG 1 5.207 0.792 1.851 0.00 0.00 -0.008 A ATOM 14 C LIG 1 4.513 -0.386 1.545 0.00 0.00 +0.029 A ATOM 15 C LIG 1 3.153 -0.343 1.223 0.00 0.00 +0.046 A ATOM 16 CL LIG 1 2.387 -1.837 0.805 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 2.453 0.875 1.218 0.00 0.00 -0.012 A ATOM 18 C LIG 1 3.153 2.050 1.533 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.514 2.011 1.845 0.00 0.00 +0.009 A BRANCH 13 22 ATOM 20 C LIG 1 6.681 1.724 4.570 0.00 0.00 +0.067 C ATOM 21 C LIG 1 7.291 1.157 3.341 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.629 0.754 2.190 0.00 0.00 +0.042 A ATOM 23 S LIG 1 7.772 0.163 1.048 0.00 0.00 -0.075 S ATOM 24 C LIG 1 9.031 0.489 2.157 0.00 0.00 +0.156 A ATOM 25 N LIG 1 8.668 0.993 3.315 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -0.058 1.141 -5.431 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.335 0.796 -6.300 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.592 -1.168 -0.904 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -3.100 -2.624 -1.174 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -4.619 -2.679 -1.435 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.797 -3.533 0.036 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -2.370 -3.225 -2.393 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -3.255 -0.529 0.234 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.954 0.168 -0.005 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.685 -0.492 1.486 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -1.710 -1.155 1.816 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.327 0.438 2.461 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -4.148 -0.186 3.585 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -4.842 0.589 2.506 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -2.525 1.586 2.810 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -1.901 2.510 3.131 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10