REMARK Name = BDB021742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.539 -1.246 -0.938 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.459 -0.443 -0.540 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.776 -0.963 -0.866 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.799 -1.965 -0.984 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.627 0.614 0.062 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -5.197 0.387 0.514 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -4.029 0.375 1.394 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -3.102 -0.773 0.989 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.911 -0.864 -0.538 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -3.400 0.398 -1.255 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -4.848 0.726 -0.874 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -6.364 1.151 1.003 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -7.068 0.344 2.104 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -6.028 2.588 1.470 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -8.215 3.683 0.724 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.233 3.452 1.862 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 2.032 -0.338 -0.740 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.203 1.023 -0.494 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.488 1.572 -0.397 0.00 0.00 +0.010 A ATOM 20 C LIG 1 4.636 0.779 -0.551 0.00 0.00 -0.018 A ATOM 21 C LIG 1 4.450 -0.588 -0.807 0.00 0.00 +0.010 A ATOM 22 C LIG 1 3.167 -1.139 -0.903 0.00 0.00 +0.024 A BRANCH 20 23 ATOM 23 C LIG 1 5.986 1.362 -0.448 0.00 0.00 -0.017 A ATOM 24 C LIG 1 6.971 0.774 0.364 0.00 0.00 +0.023 A ATOM 25 C LIG 1 8.258 1.327 0.467 0.00 0.00 +0.060 A ATOM 26 C LIG 1 8.569 2.488 -0.250 0.00 0.00 +0.015 A ATOM 27 C LIG 1 7.605 3.085 -1.060 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.328 2.526 -1.158 0.00 0.00 +0.008 A BRANCH 25 29 ATOM 29 C LIG 1 9.247 0.642 1.344 0.00 0.00 +0.339 C ATOM 30 O LIG 1 9.023 -0.410 1.922 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 10.404 1.348 1.404 0.00 0.00 -0.464 OA ATOM 32 C LIG 1 11.403 0.753 2.233 0.00 0.00 +0.280 C ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.427 -2.206 -2.043 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -0.932 -3.573 -1.626 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -1.278 -4.143 -0.393 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -0.815 -5.412 -0.041 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.013 -6.133 -0.922 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.325 -5.588 -2.158 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.136 -4.318 -2.511 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10