REMARK Name = BDB044484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.139 0.507 0.672 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.179 1.467 0.733 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.472 0.231 0.875 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.956 -0.894 0.747 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.329 1.455 1.272 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.735 1.040 1.334 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.909 0.228 1.917 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.582 1.250 0.257 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -4.237 1.927 -0.710 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.983 0.601 0.416 0.00 0.00 +0.169 C BRANCH 10 11 ATOM 11 N LIG 1 -7.076 1.198 -0.380 0.00 0.00 -0.259 N ATOM 12 C LIG 1 -8.295 1.428 0.234 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -8.547 1.086 1.383 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -6.828 1.599 -1.760 0.00 0.00 +0.136 C BRANCH 12 15 ATOM 15 O LIG 1 -9.165 2.078 -0.579 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.489 2.455 -0.121 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.408 3.461 1.031 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.133 3.149 -1.331 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.329 1.225 0.240 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.953 -0.943 0.337 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.811 -1.539 -1.045 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.950 -1.921 -1.770 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.829 -2.466 -3.049 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.568 -2.632 -3.618 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.429 -2.259 -2.907 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.549 -1.714 -1.627 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.871 2.113 2.578 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -1.637 1.159 3.697 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -0.414 0.541 3.827 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -0.518 -0.217 4.897 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -1.755 -0.110 5.468 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -2.070 -0.602 6.294 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -2.485 0.763 4.708 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.836 -0.501 0.229 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.119 -0.341 1.091 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.796 -0.665 2.457 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.991 -0.154 2.703 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.283 -1.249 0.685 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.676 -1.505 0.953 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.517 -2.339 0.398 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.623 -0.611 1.005 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.781 0.587 1.221 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 7.043 -0.996 0.931 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 7.431 -0.754 -0.545 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.362 0.243 -0.739 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.369 0.996 -0.057 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.980 -1.434 -1.468 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.680 0.658 -2.089 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 9.659 1.808 -2.082 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.187 3.007 -1.650 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 10.055 4.042 -1.618 0.00 0.00 +0.111 A ATOM 52 C LIG 1 11.388 3.939 -1.979 0.00 0.00 +0.020 A ATOM 53 C LIG 1 11.862 2.701 -2.399 0.00 0.00 +0.003 A ATOM 54 C LIG 1 10.990 1.617 -2.451 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 8.055 -1.931 1.634 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.803 -1.926 3.148 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 9.165 -4.243 1.614 0.00 0.00 +0.004 C ATOM 58 C LIG 1 8.043 -3.369 1.067 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 1.064 -0.308 -1.287 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 1.034 -1.614 -2.110 0.00 0.00 -0.015 C ATOM 61 C LIG 1 1.495 -1.334 -3.543 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -0.361 -2.244 -2.141 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23