REMARK Name = BDB030096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.751 -0.753 -3.225 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.887 -1.769 -3.131 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 3.050 0.000 -3.496 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.934 0.854 -4.041 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 4.059 0.110 -2.554 0.00 0.00 +0.262 C ATOM 6 O LIG 1 4.838 1.061 -2.598 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.220 -0.895 -1.481 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.998 -2.254 -1.685 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.603 -2.707 -2.886 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.177 -3.154 -0.637 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.880 -4.835 -0.879 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.597 -2.706 0.615 0.00 0.00 +0.033 A ATOM 13 C LIG 1 4.843 -1.343 0.836 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.658 -0.445 -0.224 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 5.285 -0.904 2.150 0.00 0.00 +0.089 A ATOM 16 N LIG 1 5.657 -1.781 3.147 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 5.987 -1.031 4.174 0.00 0.00 +0.199 A ATOM 18 N LIG 1 5.841 0.294 3.885 0.00 0.00 -0.339 N ATOM 19 C LIG 1 6.110 1.385 4.785 0.00 0.00 +0.150 C ATOM 20 C LIG 1 5.393 0.396 2.598 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.766 -0.134 -1.972 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.022 -0.966 -0.817 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.948 1.300 -1.944 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.858 -0.517 -2.624 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -3.494 1.570 -0.663 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -2.110 1.193 -1.203 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -1.986 -0.293 -1.602 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -3.315 -0.863 -2.142 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.211 0.217 -2.731 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.604 1.264 -1.685 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -4.780 0.582 2.593 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -3.911 0.131 2.841 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -4.666 1.404 1.497 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -3.737 0.907 0.615 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -3.650 -0.098 0.645 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -5.301 2.434 1.329 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -7.110 0.736 3.389 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -5.639 0.956 3.699 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8