REMARK Name = BDB037677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.404 1.968 0.525 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.667 1.063 0.377 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.491 -0.277 0.060 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.777 -0.881 0.051 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.693 0.041 0.375 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.855 -0.879 -0.201 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.736 0.258 -0.771 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.033 1.214 0.506 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.687 1.484 0.166 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.737 2.035 0.517 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.096 -2.302 -0.235 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.417 -2.735 -0.189 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.601 -1.990 0.126 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.718 -2.972 0.370 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.137 -4.355 0.213 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.264 -2.050 1.469 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.753 -4.144 -0.450 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.204 -3.111 -0.499 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.827 -4.419 -1.901 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.921 -4.649 -3.037 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.908 2.375 0.631 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.645 3.504 -0.361 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.700 4.599 -0.225 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.282 4.682 1.077 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.385 4.343 2.127 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.091 2.850 2.078 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.135 -0.113 -0.999 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.820 0.443 -0.496 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.506 -0.891 -2.068 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.697 -1.357 -2.861 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.965 -1.129 -2.252 0.00 0.00 +0.039 A ATOM 32 C LIG 1 5.869 -1.043 -1.184 0.00 0.00 +0.042 A ATOM 33 C LIG 1 7.240 -1.285 -1.408 0.00 0.00 +0.079 A ATOM 34 C LIG 1 7.670 -1.615 -2.696 0.00 0.00 +0.039 A ATOM 35 S LIG 1 9.377 -1.853 -2.675 0.00 0.00 -0.075 S ATOM 36 C LIG 1 9.394 -1.511 -0.998 0.00 0.00 +0.157 A ATOM 37 C LIG 1 6.776 -1.718 -3.773 0.00 0.00 +0.018 A ATOM 38 N LIG 1 8.235 -1.230 -0.446 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 5.420 -1.474 -3.529 0.00 0.00 +0.014 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.537 -1.584 0.966 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.613 -1.000 2.358 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.789 -2.232 2.110 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 0.908 4.418 0.563 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.400 3.192 1.319 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7