REMARK Name = BDB001296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.349 -0.445 0.032 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.259 -1.175 0.720 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.160 0.076 -0.411 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.134 0.050 0.522 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.196 0.491 0.094 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -2.314 -0.242 0.853 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -2.166 0.020 2.376 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.748 0.393 2.808 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.312 -0.265 1.939 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.022 0.526 -1.545 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.504 -0.554 -0.862 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.342 -1.795 -1.790 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 4.546 -1.022 -3.754 0.00 0.00 +0.101 C ATOM 14 N LIG 1 4.418 -2.070 -2.751 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 5.306 -2.197 -2.272 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.803 -0.619 -0.031 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.029 0.589 0.914 0.00 0.00 -0.009 C ATOM 18 C LIG 1 5.143 1.937 0.180 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.438 2.068 -0.619 0.00 0.00 +0.000 C ATOM 20 C LIG 1 7.662 1.838 0.261 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.587 0.513 1.014 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.278 0.371 1.789 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.760 0.091 0.332 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.788 -0.753 1.104 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -5.718 -0.159 1.975 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -6.648 -0.935 2.666 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -7.776 -0.179 3.724 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.670 -2.317 2.511 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -5.752 -2.929 1.662 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.820 -2.155 0.966 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -4.000 1.482 0.584 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.503 2.007 -0.066 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -3.899 -0.144 -1.204 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -5.315 -0.057 -1.811 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -6.011 1.295 -1.632 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -7.337 1.365 -2.386 0.00 0.00 +0.156 C BRANCH 36 37 ATOM 37 O LIG 1 -8.230 0.354 -1.941 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 -8.303 0.433 -0.974 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13