REMARK Name = BDB013671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.165 0.253 -0.258 0.00 0.00 +0.166 A ATOM 2 C LIG 1 1.964 -0.986 -0.436 0.00 0.00 +0.117 A ATOM 3 C LIG 1 3.285 -0.872 -0.796 0.00 0.00 +0.070 A ATOM 4 C LIG 1 4.022 -2.044 -0.963 0.00 0.00 +0.017 A ATOM 5 C LIG 1 3.397 -3.274 -0.756 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.059 -3.286 -0.386 0.00 0.00 +0.111 A ATOM 7 C LIG 1 3.865 0.460 -0.982 0.00 0.00 +0.276 A ATOM 8 O LIG 1 5.041 0.549 -1.328 0.00 0.00 -0.266 OA ATOM 9 N LIG 1 3.024 1.542 -0.741 0.00 0.00 -0.230 N ATOM 10 C LIG 1 3.510 2.897 -0.924 0.00 0.00 +0.176 C ATOM 11 N LIG 1 1.317 -2.170 -0.216 0.00 0.00 -0.251 NA ATOM 12 N LIG 1 1.695 1.434 -0.405 0.00 0.00 -0.151 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.165 0.089 0.074 0.00 0.00 -0.322 N ATOM 14 H LIG 1 -0.421 -0.864 0.326 0.00 0.00 +0.148 HD BRANCH 13 16 ATOM 15 C LIG 1 -2.533 0.801 0.596 0.00 0.00 +0.076 C ATOM 16 C LIG 1 -1.015 1.157 0.581 0.00 0.00 +0.089 C ATOM 17 C LIG 1 -0.743 1.343 2.078 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -1.566 0.254 2.772 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -2.644 -0.183 1.775 0.00 0.00 +0.021 C BRANCH 15 21 ATOM 20 C LIG 1 -4.649 0.147 -0.420 0.00 0.00 +0.104 C ATOM 21 N LIG 1 -3.234 0.440 -0.651 0.00 0.00 -0.304 NA ATOM 22 C LIG 1 -2.617 -0.618 -1.443 0.00 0.00 +0.104 C ENDBRANCH 15 21 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3