REMARK Name = BDB044226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.623 1.098 0.386 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.818 0.911 0.104 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.849 1.179 1.080 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.601 0.979 -0.552 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.539 0.992 -1.780 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.094 0.872 -0.628 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.133 0.057 0.164 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.751 -1.387 0.580 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.897 -1.460 1.863 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.606 -2.254 1.691 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.860 -3.635 1.097 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.803 -3.623 -0.108 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.167 -2.216 -0.573 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.545 2.336 -0.953 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.453 3.037 -1.600 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.894 2.369 -2.052 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.764 2.521 -1.889 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.615 1.680 -3.037 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.849 2.028 -3.529 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.129 2.257 -1.239 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.504 2.796 -3.335 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.278 3.091 -1.851 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.572 2.838 -1.072 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 1.845 0.506 -0.208 0.00 0.00 -0.291 N ATOM 25 C LIG 1 2.454 -0.561 0.433 0.00 0.00 +0.237 C ATOM 26 O LIG 1 2.095 -0.908 1.569 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.356 1.068 -1.455 0.00 0.00 +0.133 C BRANCH 25 28 ATOM 28 C LIG 1 3.615 -1.320 -0.254 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 4.633 -1.497 0.795 0.00 0.00 -0.288 N ATOM 30 H LIG 1 4.267 -1.945 1.623 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 5.467 -0.445 1.083 0.00 0.00 +0.303 C ATOM 32 N LIG 1 6.310 -0.646 2.155 0.00 0.00 -0.281 N ATOM 33 C LIG 1 6.544 -1.938 2.810 0.00 0.00 +0.137 C ATOM 34 C LIG 1 7.421 -1.789 4.057 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.692 -1.188 3.784 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 8.657 -0.187 2.755 0.00 0.00 +0.179 C ATOM 37 C LIG 1 7.266 0.407 2.509 0.00 0.00 +0.137 C ATOM 38 O LIG 1 5.449 0.590 0.424 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.122 -2.692 -0.738 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 2.319 -2.618 -2.013 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.966 -2.607 -3.256 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.228 -2.500 -4.436 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.840 -2.398 -4.383 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.187 -2.408 -3.152 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.922 -2.522 -1.972 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.793 2.559 0.846 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.703 2.775 2.016 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.355 1.789 2.719 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.327 0.790 2.541 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 3.094 2.392 3.697 0.00 0.00 +0.196 A ATOM 51 N LIG 1 2.941 3.695 3.684 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 2.091 3.945 2.639 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17