REMARK Name = BDB015729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.143 -0.524 -0.123 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.628 -1.543 -0.515 0.00 0.00 -0.180 NA ATOM 3 C LIG 1 -1.926 -1.476 -0.192 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -2.499 -0.500 0.529 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.694 0.498 0.934 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -0.350 0.529 0.619 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.328 1.579 1.733 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.603 1.919 1.458 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -4.273 2.917 2.151 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -5.646 3.213 1.778 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.676 3.638 3.181 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.210 4.540 3.820 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.280 3.251 3.509 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -1.663 2.281 2.822 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 1.483 -0.615 -0.484 0.00 0.00 -0.322 N ATOM 16 H LIG 1 1.578 -1.491 -0.996 0.00 0.00 +0.148 HD BRANCH 15 17 ATOM 17 C LIG 1 2.068 0.501 -1.234 0.00 0.00 +0.099 C ATOM 18 C LIG 1 1.403 0.658 -2.607 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 19 C LIG 1 6.367 -0.177 -1.302 0.00 0.00 +0.121 A ATOM 20 C LIG 1 5.577 -0.608 -2.369 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.193 -0.400 -2.368 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.571 0.262 -1.300 0.00 0.00 -0.027 A ATOM 23 C LIG 1 4.375 0.676 -0.224 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.759 0.464 -0.225 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 7.701 -0.447 -1.433 0.00 0.00 -0.492 OA BRANCH 25 27 ATOM 26 C LIG 1 9.976 -0.425 -0.728 0.00 0.00 +0.048 C ATOM 27 C LIG 1 8.556 -0.022 -0.372 0.00 0.00 +0.225 C ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 17 22 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 28 ATOM 28 O LIG 1 -2.691 -2.557 -0.613 0.00 0.00 -0.420 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.053 -2.367 -0.615 0.00 0.00 +0.170 A ATOM 30 C LIG 1 -4.643 -1.492 -1.531 0.00 0.00 +0.166 A ATOM 31 F LIG 1 -3.886 -0.807 -2.402 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -6.022 -1.319 -1.560 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.824 -2.036 -0.673 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.241 -2.929 0.233 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.850 -3.114 0.264 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -4.233 -4.071 1.242 0.00 0.00 +0.047 C ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8