REMARK Name = BDB045251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 -1.782 -0.399 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.061 -0.917 0.228 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.614 -2.384 -1.444 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -4.584 -1.814 0.044 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -4.709 -2.471 1.288 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -3.562 -2.911 1.961 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.297 -2.685 1.416 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.180 -2.005 0.204 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.316 -1.594 -0.499 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -5.991 -2.645 1.750 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -6.158 -3.251 3.023 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -5.758 -1.429 -0.552 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.692 -0.796 -1.828 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -7.111 -0.458 -2.287 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -7.638 0.854 -1.700 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -8.476 0.132 0.404 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -7.539 0.950 -0.284 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.334 0.037 1.298 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.081 1.253 0.738 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.819 0.490 2.197 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 1.399 -0.833 -0.385 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 1.591 0.334 -1.354 0.00 0.00 +0.042 C ATOM 23 C LIG 1 3.016 0.393 -1.918 0.00 0.00 +0.094 C ATOM 24 C LIG 1 2.838 0.930 -3.352 0.00 0.00 +0.103 C ATOM 25 N LIG 1 1.398 1.204 -3.523 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 1.207 2.154 -3.203 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 0.739 0.256 -2.612 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 3.878 1.234 -1.097 0.00 0.00 -0.295 N ATOM 29 H LIG 1 3.533 2.158 -0.879 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 5.239 1.194 -1.286 0.00 0.00 +0.300 C ATOM 31 N LIG 1 5.868 2.125 -0.504 0.00 0.00 -0.295 N ATOM 32 H LIG 1 5.392 2.344 0.358 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 5.800 0.432 -2.059 0.00 0.00 -0.253 OA BRANCH 31 34 ATOM 34 C LIG 1 7.313 2.191 -0.454 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 C LIG 1 7.849 1.441 0.738 0.00 0.00 -0.030 A ATOM 36 C LIG 1 7.984 0.046 0.694 0.00 0.00 +0.005 A ATOM 37 C LIG 1 8.461 -0.656 1.801 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.804 0.028 2.966 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.668 1.414 3.025 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.190 2.118 1.918 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13