REMARK Name = BDB054766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.483 -1.012 0.466 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.063 -1.666 1.663 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.662 -1.253 2.504 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.060 -1.422 1.679 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.875 -1.675 0.109 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.676 -3.087 0.027 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.059 -3.291 0.763 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.961 -1.373 1.156 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.400 -1.691 0.676 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.377 -0.969 1.609 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.595 0.371 1.449 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -5.239 0.729 2.145 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.947 -1.519 2.551 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.138 1.284 0.410 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -5.227 1.665 -0.618 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.447 2.308 0.064 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -5.704 0.429 -1.400 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -4.585 2.653 -1.604 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -4.289 2.370 -2.761 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -4.259 3.889 -1.123 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -3.916 4.542 -1.819 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -4.724 4.295 -0.323 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -3.448 -4.084 1.720 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.716 -3.204 0.496 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -5.149 -3.426 -0.008 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 1.486 -1.135 -0.718 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 2.823 -0.575 -0.413 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.000 0.905 -0.483 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.001 1.411 0.978 0.00 0.00 +0.029 C ATOM 30 C LIG 1 1.911 1.674 -1.264 0.00 0.00 +0.029 C ATOM 31 C LIG 1 4.372 1.322 -1.128 0.00 0.00 +0.135 C ATOM 32 N LIG 1 5.479 0.480 -0.691 0.00 0.00 -0.267 N ATOM 33 C LIG 1 5.270 -0.905 -0.711 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.130 -1.751 -0.468 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.863 -1.314 -1.162 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 6.726 1.053 -0.282 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.337 2.157 -0.917 0.00 0.00 +0.062 A ATOM 38 CL LIG 1 6.771 2.842 -2.405 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 8.533 2.696 -0.419 0.00 0.00 +0.023 A ATOM 40 C LIG 1 9.144 2.146 0.706 0.00 0.00 +0.021 A ATOM 41 C LIG 1 8.565 1.046 1.327 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 9.313 0.363 2.717 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 7.375 0.502 0.839 0.00 0.00 +0.045 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13