REMARK Name = BDB043321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 0.311 2.027 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.540 0.221 1.376 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.671 0.635 2.302 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.240 0.149 0.928 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.034 -0.009 -0.265 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.689 0.264 0.458 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.915 -0.315 1.196 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.472 -1.593 0.536 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.467 -2.762 0.610 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.124 -4.145 0.552 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.444 -4.118 -0.204 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.454 -3.181 0.460 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.808 -1.992 1.175 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.904 1.716 -0.084 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.644 2.248 -0.556 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.175 1.499 -0.985 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.894 1.862 -1.273 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.639 0.819 -2.217 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.671 1.211 -3.108 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.374 1.836 -0.866 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.364 1.926 -3.236 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.327 2.558 -1.846 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.742 2.580 -1.257 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 2.130 -0.033 1.431 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.441 0.567 0.665 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.578 -1.330 1.416 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.095 -2.210 2.125 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.723 -1.628 0.457 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.234 -1.589 -1.002 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 4.318 -1.889 -2.012 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.781 -0.882 -2.871 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.800 -1.145 -3.786 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.362 -2.418 -3.855 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.904 -3.429 -3.013 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.884 -3.168 -2.097 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.984 -0.808 0.778 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 5.011 0.609 0.219 0.00 0.00 +0.216 C ATOM 38 N LIG 1 6.254 1.199 0.067 0.00 0.00 -0.297 N ATOM 39 C LIG 1 7.536 0.554 0.374 0.00 0.00 +0.136 C ATOM 40 C LIG 1 8.670 1.580 0.470 0.00 0.00 +0.179 C ATOM 41 O LIG 1 8.831 2.369 -0.715 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.612 2.602 -1.434 0.00 0.00 +0.179 C ATOM 43 C LIG 1 6.355 2.518 -0.564 0.00 0.00 +0.136 C ATOM 44 O LIG 1 3.971 1.216 -0.044 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.850 1.754 2.552 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 0.027 1.933 3.796 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -1.311 1.555 3.785 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -1.844 1.784 4.966 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -0.805 2.467 6.144 0.00 0.00 -0.084 S ATOM 50 C LIG 1 0.468 2.459 4.997 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18