REMARK Name = BDB033700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 -1.993 2.027 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -1.117 -0.815 1.863 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -1.850 -0.343 2.895 0.00 0.00 +0.237 A ATOM 4 C LIG 1 -2.002 -1.008 4.087 0.00 0.00 +0.131 A ATOM 5 C LIG 1 -1.337 -2.205 4.164 0.00 0.00 +0.138 A ATOM 6 N LIG 1 -0.589 -2.712 3.159 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.290 -2.564 1.034 0.00 0.00 -0.284 N ATOM 8 H LIG 1 0.636 -3.453 1.367 0.00 0.00 +0.155 HD BRANCH 7 12 ATOM 9 C LIG 1 1.448 -1.560 -2.895 0.00 0.00 +0.105 A ATOM 10 C LIG 1 0.645 -0.673 -2.178 0.00 0.00 +0.030 A ATOM 11 C LIG 1 0.255 -0.994 -0.872 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.649 -2.193 -0.266 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.448 -3.073 -1.018 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.842 -2.769 -2.325 0.00 0.00 +0.030 A BRANCH 9 15 ATOM 15 S LIG 1 1.894 -1.180 -4.569 0.00 0.00 +0.058 S ATOM 16 O LIG 1 2.273 -2.403 -5.241 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 0.880 -0.298 -5.105 0.00 0.00 -0.153 OA BRANCH 15 19 ATOM 18 C LIG 1 4.558 -0.908 -4.240 0.00 0.00 +0.127 C ATOM 19 N LIG 1 3.270 -0.235 -4.365 0.00 0.00 -0.193 NA ATOM 20 H LIG 1 3.227 0.621 -4.917 0.00 0.00 +0.148 HD ENDBRANCH 15 19 ENDBRANCH 9 15 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 21 ATOM 21 C LIG 1 -2.775 -0.518 5.176 0.00 0.00 +0.106 C ATOM 22 N LIG 1 -3.389 -0.168 6.097 0.00 0.00 -0.191 NA ENDBRANCH 4 21 BRANCH 3 23 ATOM 23 O LIG 1 -2.513 0.860 2.748 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.150 1.608 1.591 0.00 0.00 +0.203 C ATOM 25 C LIG 1 -0.762 2.267 1.669 0.00 0.00 +0.155 C ATOM 26 C LIG 1 -0.839 3.335 0.583 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -2.302 3.796 0.568 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.070 2.821 1.459 0.00 0.00 +0.047 C BRANCH 25 29 ATOM 29 O LIG 1 -0.555 2.893 2.937 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 0.307 3.343 2.902 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8