REMARK Name = BDB008942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.751 1.054 1.338 0.00 0.00 +0.071 A ATOM 2 C LIG 1 -1.548 0.831 0.092 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -0.905 0.917 -1.264 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -1.780 0.357 -2.390 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -3.228 0.802 -2.237 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -3.803 0.343 -0.895 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.853 0.553 0.252 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -3.430 0.446 1.616 0.00 0.00 +0.268 A ATOM 9 O LIG 1 -4.614 0.181 1.800 0.00 0.00 -0.266 OA ATOM 10 N LIG 1 -2.561 0.657 2.651 0.00 0.00 -0.243 N ATOM 11 H LIG 1 -2.940 0.594 3.591 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 -1.242 0.965 2.539 0.00 0.00 -0.175 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.726 1.409 1.238 0.00 0.00 +0.113 C BRANCH 13 16 ATOM 14 C LIG 1 3.087 -1.171 0.159 0.00 0.00 +0.206 A ATOM 15 N LIG 1 2.303 -0.078 0.116 0.00 0.00 -0.225 NA ATOM 16 C LIG 1 1.606 0.185 1.244 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.693 -0.620 2.368 0.00 0.00 +0.043 A ATOM 18 C LIG 1 2.519 -1.720 2.278 0.00 0.00 +0.115 A ATOM 19 N LIG 1 3.226 -2.025 1.179 0.00 0.00 -0.229 NA BRANCH 14 21 ATOM 20 C LIG 1 4.714 0.066 -1.601 0.00 0.00 +0.115 C ATOM 21 S LIG 1 3.960 -1.555 -1.345 0.00 0.00 +0.022 S ATOM 22 O LIG 1 5.187 -2.628 -1.016 0.00 0.00 -0.154 OA ENDBRANCH 14 21 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3