REMARK Name = BDB046999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.597 -2.448 1.793 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.758 -2.372 0.264 0.00 0.00 +0.245 C ATOM 3 N LIG 1 0.376 -1.937 -0.452 0.00 0.00 -0.185 N ATOM 4 H LIG 1 1.148 -1.539 0.075 0.00 0.00 +0.177 HD ATOM 5 O LIG 1 -1.774 -2.752 -0.304 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 S LIG 1 0.328 -1.552 -2.071 0.00 0.00 +0.074 S ATOM 7 O LIG 1 0.582 -2.756 -2.832 0.00 0.00 -0.150 OA ATOM 8 O LIG 1 -0.793 -0.682 -2.348 0.00 0.00 -0.150 OA BRANCH 6 9 ATOM 9 C LIG 1 1.793 -0.543 -2.184 0.00 0.00 +0.109 A ATOM 10 C LIG 1 3.004 -1.112 -2.579 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.143 -0.307 -2.650 0.00 0.00 +0.047 A ATOM 12 C LIG 1 4.077 1.056 -2.341 0.00 0.00 +0.120 A ATOM 13 C LIG 1 2.857 1.617 -1.957 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.711 0.820 -1.881 0.00 0.00 +0.032 A BRANCH 12 15 ATOM 15 O LIG 1 5.267 1.722 -2.451 0.00 0.00 -0.495 OA ATOM 16 C LIG 1 5.244 3.126 -2.227 0.00 0.00 +0.277 C ENDBRANCH 12 15 ENDBRANCH 6 9 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.940 -2.383 2.543 0.00 0.00 +0.024 C BRANCH 17 19 ATOM 18 C LIG 1 -3.984 -3.647 3.311 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.664 -3.736 2.561 0.00 0.00 -0.002 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 S LIG 1 0.567 -1.177 2.452 0.00 0.00 -0.086 S BRANCH 20 21 ATOM 21 C LIG 1 -0.268 0.305 2.047 0.00 0.00 +0.136 A ATOM 22 S LIG 1 -0.325 1.659 3.083 0.00 0.00 -0.061 S ATOM 23 C LIG 1 -1.253 2.512 1.907 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -1.439 1.688 0.794 0.00 0.00 +0.081 A ATOM 25 C LIG 1 -2.172 2.174 -0.307 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -2.693 3.467 -0.258 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -2.500 4.278 0.858 0.00 0.00 +0.021 A ATOM 28 CL LIG 1 -3.585 4.074 -1.599 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -1.776 3.814 1.962 0.00 0.00 +0.018 A ATOM 30 N LIG 1 -0.858 0.436 0.887 0.00 0.00 -0.233 NA ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8