REMARK Name = BDB054250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.007 -0.567 0.203 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.094 -0.221 1.064 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.729 -0.083 1.958 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.127 0.499 0.319 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 2.386 0.013 -0.229 0.00 0.00 -0.308 N ATOM 6 H LIG 1 2.383 -0.500 -1.109 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 3.603 0.280 0.361 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.723 1.044 1.319 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 4.810 -0.454 -0.272 0.00 0.00 +0.169 C BRANCH 9 10 ATOM 10 N LIG 1 5.918 -0.318 0.676 0.00 0.00 -0.301 N ATOM 11 H LIG 1 6.137 0.628 0.983 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 6.166 -1.291 1.621 0.00 0.00 +0.251 C ATOM 13 O LIG 1 5.665 -2.412 1.580 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 7.110 -0.860 2.750 0.00 0.00 +0.324 C BRANCH 14 15 ATOM 15 O LIG 1 7.804 0.361 2.530 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 8.950 0.324 1.783 0.00 0.00 +0.121 A ATOM 17 C LIG 1 9.661 1.526 1.754 0.00 0.00 +0.045 A ATOM 18 C LIG 1 10.843 1.637 1.020 0.00 0.00 +0.004 A ATOM 19 C LIG 1 11.319 0.542 0.305 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.612 -0.659 0.324 0.00 0.00 +0.004 A ATOM 21 C LIG 1 9.428 -0.769 1.060 0.00 0.00 +0.045 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 5.181 0.157 -1.618 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 4.633 -0.639 -2.768 0.00 0.00 +0.307 C ATOM 24 O LIG 1 5.210 -0.867 -3.818 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.360 -1.052 -2.605 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.174 -1.513 -3.456 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 27 ATOM 27 C LIG 1 0.761 1.950 -0.072 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 0.714 2.364 -1.559 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -0.023 3.704 -1.683 0.00 0.00 +0.007 C ATOM 30 C LIG 1 2.098 2.504 -2.190 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 4 27 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 C LIG 1 -0.550 -0.788 -1.212 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -1.525 -1.973 -1.456 0.00 0.00 +0.080 C BRANCH 32 35 ATOM 33 N LIG 1 -3.372 -0.950 -0.178 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -2.607 -0.514 0.342 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.002 -1.572 -1.343 0.00 0.00 +0.217 C ATOM 36 O LIG 1 -3.794 -1.839 -2.245 0.00 0.00 -0.275 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.665 -0.253 -0.061 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 -4.451 1.233 -0.484 0.00 0.00 +0.241 C ATOM 39 N LIG 1 -5.521 2.104 -0.717 0.00 0.00 -0.258 N ATOM 40 C LIG 1 -5.180 3.504 -0.962 0.00 0.00 +0.140 C ATOM 41 O LIG 1 -3.283 1.660 -0.543 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.902 1.733 -0.805 0.00 0.00 +0.127 A ATOM 43 N LIG 1 -7.237 0.431 -0.781 0.00 0.00 -0.240 NA ATOM 44 C LIG 1 -8.537 0.072 -0.888 0.00 0.00 +0.113 A ATOM 45 C LIG 1 -9.572 0.973 -1.013 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -9.246 2.318 -1.031 0.00 0.00 +0.005 A ATOM 47 C LIG 1 -7.905 2.700 -0.929 0.00 0.00 +0.044 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 -5.221 -0.366 1.387 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -4.212 0.085 2.452 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 -6.467 -1.961 2.964 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -5.715 -1.805 1.649 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 37 48 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 52 ATOM 52 C LIG 1 -1.173 -3.317 -0.768 0.00 0.00 -0.005 C ATOM 53 C LIG 1 -1.726 -3.508 0.646 0.00 0.00 +0.008 C ATOM 54 C LIG 1 -1.651 -4.496 -1.631 0.00 0.00 +0.008 C ENDBRANCH 32 52 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 22