REMARK Name = BDB054764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 -0.744 -1.127 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.111 -0.494 -2.550 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.153 -1.377 -2.988 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.984 -0.211 -3.011 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.841 -0.723 -0.271 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.618 0.413 -0.668 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.357 0.555 -1.609 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.676 -1.998 -0.461 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.964 -2.188 0.381 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.223 -1.590 -0.252 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.161 -0.273 -0.614 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -3.275 0.223 -0.488 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.253 -2.253 -0.381 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.263 0.430 -1.241 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -6.083 1.319 -0.285 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -5.208 2.482 0.220 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.272 1.909 -1.067 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -6.658 0.556 0.918 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -6.646 0.992 2.067 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.300 -0.622 0.666 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -6.857 -1.258 0.002 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.582 -1.102 1.512 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 -2.958 -0.511 2.391 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -2.915 -1.964 1.914 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -1.745 -2.707 2.566 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 1.454 0.354 -0.647 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 2.655 0.438 -1.509 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.759 -0.541 -1.268 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.749 -1.513 -2.464 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.647 -1.377 0.032 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.169 0.153 -1.234 0.00 0.00 +0.135 C ATOM 32 N LIG 1 5.175 1.294 -0.313 0.00 0.00 -0.268 N ATOM 33 C LIG 1 4.096 2.191 -0.443 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.916 3.214 0.214 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.149 1.832 -1.593 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 6.256 1.487 0.608 0.00 0.00 +0.042 A ATOM 37 C LIG 1 7.511 0.898 0.385 0.00 0.00 +0.062 A ATOM 38 C LIG 1 8.559 1.082 1.289 0.00 0.00 +0.128 A ATOM 39 F LIG 1 9.744 0.511 1.037 0.00 0.00 -0.205 F ATOM 40 C LIG 1 8.401 1.846 2.431 0.00 0.00 +0.076 A ATOM 41 C LIG 1 7.169 2.432 2.658 0.00 0.00 +0.128 A ATOM 42 F LIG 1 6.988 3.168 3.763 0.00 0.00 -0.205 F ATOM 43 C LIG 1 6.108 2.264 1.766 0.00 0.00 +0.062 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13