REMARK Name = BDB052400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.858 -1.840 -1.676 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -2.415 -0.880 -0.920 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -3.744 -0.738 -1.025 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -4.389 0.285 -0.224 0.00 0.00 +0.091 A ATOM 5 N LIG 1 -3.929 1.003 0.840 0.00 0.00 -0.264 N ATOM 6 C LIG 1 -2.636 0.918 1.476 0.00 0.00 +0.173 C ATOM 7 N LIG 1 -4.846 1.873 1.330 0.00 0.00 -0.166 NA ATOM 8 C LIG 1 -5.940 1.685 0.557 0.00 0.00 +0.151 A ATOM 9 C LIG 1 -5.696 0.689 -0.418 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -6.537 0.117 -1.507 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.055 -1.304 -1.898 0.00 0.00 +0.043 C ATOM 12 C LIG 1 -4.556 -1.484 -1.866 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -3.894 -2.451 -2.575 0.00 0.00 +0.120 A ATOM 14 N LIG 1 -2.564 -2.644 -2.492 0.00 0.00 -0.222 NA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 -7.172 2.459 0.765 0.00 0.00 +0.262 C ATOM 16 O LIG 1 -8.186 2.342 0.084 0.00 0.00 -0.269 OA ATOM 17 N LIG 1 -7.103 3.348 1.802 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -7.884 3.951 2.002 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -6.228 3.426 2.308 0.00 0.00 +0.145 HD ENDBRANCH 8 15 BRANCH 1 20 ATOM 20 N LIG 1 -0.494 -2.101 -1.624 0.00 0.00 -0.283 N ATOM 21 H LIG 1 -0.273 -2.927 -2.183 0.00 0.00 +0.155 HD BRANCH 20 23 ATOM 22 C LIG 1 1.861 -2.059 -0.962 0.00 0.00 +0.040 A ATOM 23 C LIG 1 0.618 -1.411 -1.120 0.00 0.00 +0.044 A ATOM 24 C LIG 1 0.536 -0.087 -0.685 0.00 0.00 +0.026 A ATOM 25 C LIG 1 1.643 0.578 -0.136 0.00 0.00 +0.025 A ATOM 26 C LIG 1 2.889 -0.040 0.006 0.00 0.00 +0.031 A ATOM 27 C LIG 1 2.968 -1.374 -0.419 0.00 0.00 +0.036 A BRANCH 26 28 ATOM 28 N LIG 1 3.982 0.616 0.546 0.00 0.00 -0.327 N ATOM 29 C LIG 1 5.361 0.229 0.193 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.317 1.446 0.211 0.00 0.00 +0.103 C ATOM 31 N LIG 1 6.345 2.224 1.467 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 7.471 1.847 2.317 0.00 0.00 +0.105 C ATOM 33 C LIG 1 5.070 2.103 2.206 0.00 0.00 +0.103 C ATOM 34 C LIG 1 3.837 1.873 1.302 0.00 0.00 +0.120 C ENDBRANCH 26 28 BRANCH 22 36 ATOM 35 C LIG 1 3.073 -4.332 -0.719 0.00 0.00 +0.091 C ATOM 36 C LIG 1 2.020 -3.485 -1.385 0.00 0.00 +0.162 C ATOM 37 O LIG 1 1.301 -3.949 -2.270 0.00 0.00 -0.292 OA ENDBRANCH 22 36 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 5