REMARK Name = BDB034880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.177 0.525 -0.569 0.00 0.00 -0.152 NA ATOM 2 C LIG 1 -0.697 -0.510 -1.150 0.00 0.00 +0.170 A ATOM 3 N LIG 1 -1.996 -1.028 -1.000 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -2.209 -2.200 -1.718 0.00 0.00 +0.100 A ATOM 5 C LIG 1 -1.173 -2.651 -2.434 0.00 0.00 +0.066 A ATOM 6 S LIG 1 0.209 -1.612 -2.262 0.00 0.00 -0.060 S ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.004 -0.419 -0.196 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.959 -1.196 0.488 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -4.954 -0.605 1.276 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -5.014 0.779 1.391 0.00 0.00 +0.041 A ATOM 11 CL LIG 1 -6.235 1.507 2.358 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -4.089 1.574 0.725 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -3.095 0.978 -0.060 0.00 0.00 +0.027 A ENDBRANCH 3 7 BRANCH 1 15 ATOM 14 O LIG 1 1.417 1.400 -1.945 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 1.110 0.874 -0.884 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 2.128 0.629 0.174 0.00 0.00 +0.051 A ATOM 17 C LIG 1 3.505 0.747 -0.101 0.00 0.00 +0.031 A ATOM 18 C LIG 1 4.377 0.490 0.953 0.00 0.00 +0.139 A ATOM 19 N LIG 1 5.658 0.649 0.501 0.00 0.00 -0.346 N ATOM 20 H LIG 1 6.474 0.520 1.080 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 5.643 0.999 -0.824 0.00 0.00 +0.085 A ATOM 22 N LIG 1 4.062 0.143 2.214 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 2.733 0.050 2.425 0.00 0.00 +0.114 A ATOM 24 C LIG 1 4.324 1.066 -1.224 0.00 0.00 +0.030 A ATOM 25 C LIG 1 1.748 0.272 1.476 0.00 0.00 +0.033 A ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 3