REMARK Name = BDB011529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.876 -0.753 -1.317 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.611 -0.825 0.194 0.00 0.00 +0.244 C ATOM 3 O LIG 1 1.572 0.213 0.867 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.294 -2.085 0.713 0.00 0.00 -0.262 N ATOM 5 C LIG 1 1.781 -3.304 0.141 0.00 0.00 +0.079 A ATOM 6 C LIG 1 2.976 -3.340 -0.597 0.00 0.00 +0.142 A ATOM 7 C LIG 1 3.485 -4.536 -1.104 0.00 0.00 +0.047 A ATOM 8 C LIG 1 2.779 -5.723 -0.922 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.585 -5.712 -0.207 0.00 0.00 +0.002 A ATOM 10 O LIG 1 3.770 -2.231 -0.728 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 1.097 -4.516 0.330 0.00 0.00 +0.027 A ATOM 12 C LIG 1 3.228 -1.344 -1.709 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 1.604 1.057 -3.009 0.00 0.00 +0.230 C ATOM 14 N LIG 1 1.750 0.653 -1.708 0.00 0.00 -0.300 N ATOM 15 H LIG 1 1.848 1.327 -0.951 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 1.602 0.242 -3.934 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 1.533 2.597 -3.239 0.00 0.00 +0.137 C ATOM 18 C LIG 1 0.690 3.344 -2.206 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -0.298 2.640 -4.895 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.117 2.894 -4.635 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 1.649 2.259 -5.232 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.687 -2.115 2.043 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 -0.681 -1.478 2.050 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -1.726 -1.555 1.062 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -2.802 -0.761 1.495 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -3.986 -0.670 0.735 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.075 -1.357 -0.477 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.016 -2.117 -0.936 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -2.405 -0.197 2.700 0.00 0.00 -0.200 N ATOM 30 C LIG 1 -1.848 -2.225 -0.177 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -1.173 -0.666 3.051 0.00 0.00 +0.136 A ATOM 32 CL LIG 1 -0.399 -0.231 4.517 0.00 0.00 -0.062 Cl BRANCH 29 33 ATOM 33 S LIG 1 -3.247 1.029 3.541 0.00 0.00 +0.085 S ATOM 34 O LIG 1 -4.448 1.348 2.796 0.00 0.00 -0.148 OA ATOM 35 O LIG 1 -3.318 0.576 4.918 0.00 0.00 -0.148 OA BRANCH 33 36 ATOM 36 C LIG 1 -2.188 2.447 3.428 0.00 0.00 +0.111 A ATOM 37 C LIG 1 -1.756 2.889 2.169 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -0.884 3.979 2.084 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -0.462 4.623 3.246 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.915 4.191 4.497 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -1.787 3.103 4.593 0.00 0.00 +0.029 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7