REMARK Name = BDB044236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.195 -1.255 -1.491 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.988 -0.396 -0.746 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.228 -0.475 -1.726 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.727 -0.795 -0.340 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.385 -0.828 0.841 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.060 -0.109 0.217 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.682 1.274 -0.087 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.394 1.420 -1.460 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.141 2.817 -2.065 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.885 3.929 -1.327 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.383 3.652 -1.269 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.684 2.277 -0.680 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.914 1.172 -1.403 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.067 -1.284 0.289 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.375 -2.541 0.478 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.072 -3.151 0.807 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.145 -1.159 1.399 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.983 -2.317 1.264 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.625 -2.138 0.553 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.568 -1.150 2.827 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.572 -2.049 4.169 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.573 -0.908 3.977 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.305 0.427 3.844 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.581 -1.324 -1.036 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.811 -2.089 -0.411 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.361 -0.191 -0.990 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.971 0.895 -1.425 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.758 -0.369 -0.343 0.00 0.00 +0.170 C BRANCH 28 29 ATOM 29 N LIG 1 4.627 0.613 -1.004 0.00 0.00 -0.287 N ATOM 30 H LIG 1 4.253 1.552 -0.999 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 5.252 0.297 -2.181 0.00 0.00 +0.303 C ATOM 32 N LIG 1 5.995 1.325 -2.722 0.00 0.00 -0.281 N ATOM 33 C LIG 1 6.363 2.556 -2.014 0.00 0.00 +0.137 C ATOM 34 C LIG 1 7.693 3.114 -2.530 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.683 3.393 -3.938 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.884 2.479 -4.707 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.635 1.133 -4.022 0.00 0.00 +0.137 C ATOM 38 O LIG 1 5.162 -0.810 -2.705 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.777 -0.205 1.222 0.00 0.00 +0.017 C ATOM 40 C LIG 1 2.979 1.056 1.639 0.00 0.00 +0.018 C ATOM 41 C LIG 1 3.091 -1.413 1.904 0.00 0.00 +0.018 C BRANCH 39 42 ATOM 42 C LIG 1 5.244 -0.182 1.737 0.00 0.00 -0.039 A ATOM 43 C LIG 1 5.748 0.845 2.555 0.00 0.00 +0.004 A ATOM 44 C LIG 1 7.073 0.832 3.004 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.924 -0.209 2.649 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.453 -1.236 1.841 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.130 -1.224 1.390 0.00 0.00 +0.004 A ENDBRANCH 39 42 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.283 -2.599 -2.072 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.149 -3.749 -1.129 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.968 -3.938 -0.041 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.736 -3.339 0.258 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.539 -5.061 0.606 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.477 -5.617 -0.013 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.724 -4.816 -1.096 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17