REMARK Name = BDB055622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.394 -0.733 1.304 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.287 -0.113 1.880 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.645 0.750 1.096 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.583 1.607 1.999 0.00 0.00 +0.116 C ATOM 5 N LIG 1 2.190 0.815 3.068 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 1.148 0.169 3.878 0.00 0.00 +0.074 C ATOM 7 C LIG 1 1.988 -0.451 4.979 0.00 0.00 +0.022 C ATOM 8 C LIG 1 3.104 0.576 5.200 0.00 0.00 +0.017 C ATOM 9 C LIG 1 3.016 1.545 4.018 0.00 0.00 +0.085 C ATOM 10 C LIG 1 0.315 -0.799 3.039 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -1.861 -1.778 1.776 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.473 -0.093 0.088 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.157 0.657 -0.852 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.834 1.601 -1.020 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 1.500 -1.323 0.097 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 2.834 0.017 -1.971 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.129 -0.671 -1.526 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 3.044 1.048 -3.069 0.00 0.00 -0.027 A ATOM 19 C LIG 1 4.144 1.921 -3.085 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.279 2.878 -4.094 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.312 2.986 -5.091 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.205 2.143 -5.077 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.069 1.185 -4.071 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -2.076 -0.097 0.065 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.416 0.607 0.394 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -3.231 1.793 1.367 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.731 1.485 2.773 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.216 1.121 2.784 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -5.682 0.419 1.508 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.546 -0.346 0.838 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -1.427 -1.292 -1.995 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -2.255 -1.185 -0.894 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.604 -2.050 -0.492 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -0.704 -0.370 -2.377 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -1.454 -2.678 -2.679 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -0.383 -3.543 -2.015 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -1.220 -3.725 -4.884 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -1.272 -2.485 -4.130 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -0.419 -1.942 -4.277 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8