REMARK Name = BDB062030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.621 -0.266 -1.113 0.00 0.00 -0.281 N ATOM 2 H LIG 1 2.088 0.038 -0.268 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -2.225 -1.884 -0.329 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.766 -1.790 -1.656 0.00 0.00 -0.027 A ATOM 5 C LIG 1 -2.624 -2.251 -2.804 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -0.491 -1.255 -1.923 0.00 0.00 +0.032 A ATOM 7 C LIG 1 0.344 -0.808 -0.896 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.118 -0.910 0.434 0.00 0.00 +0.143 A ATOM 9 C LIG 1 -1.387 -1.435 0.704 0.00 0.00 +0.071 A BRANCH 3 13 ATOM 10 C LIG 1 -5.474 -2.417 2.140 0.00 0.00 +0.060 C ATOM 11 C LIG 1 -5.042 -3.669 1.352 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -3.607 -3.505 0.859 0.00 0.00 +0.106 C ATOM 13 N LIG 1 -3.514 -2.376 -0.073 0.00 0.00 -0.329 N ATOM 14 C LIG 1 -4.544 -1.331 0.015 0.00 0.00 +0.106 C ATOM 15 C LIG 1 -4.996 -1.113 1.455 0.00 0.00 +0.038 C BRANCH 10 18 ATOM 16 C LIG 1 -8.697 -1.488 2.537 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -7.850 -2.192 1.450 0.00 0.00 +0.091 C ATOM 18 N LIG 1 -6.892 -2.568 2.507 0.00 0.00 -0.299 NA ATOM 19 C LIG 1 -7.397 -1.488 3.374 0.00 0.00 +0.091 C BRANCH 16 20 ATOM 20 C LIG 1 -9.847 -2.297 3.117 0.00 0.00 +0.165 C BRANCH 20 22 ATOM 21 C LIG 1 -12.034 -3.034 2.639 0.00 0.00 +0.193 C ATOM 22 O LIG 1 -10.908 -2.311 2.159 0.00 0.00 -0.383 OA ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 10 18 ENDBRANCH 3 13 BRANCH 8 23 ATOM 23 O LIG 1 0.759 -0.446 1.391 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 0.386 -0.619 2.752 0.00 0.00 +0.277 C ENDBRANCH 8 23 ENDBRANCH 1 7 BRANCH 1 25 ATOM 25 C LIG 1 2.402 0.003 -2.227 0.00 0.00 +0.221 A ATOM 26 N LIG 1 3.587 0.577 -1.961 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 4.416 0.882 -2.983 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.067 0.591 -4.293 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 5.168 0.952 -5.783 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 2.839 0.002 -4.475 0.00 0.00 +0.133 A ATOM 31 N LIG 1 1.997 -0.296 -3.468 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 5.673 1.482 -2.711 0.00 0.00 -0.298 N ATOM 33 H LIG 1 5.830 2.247 -3.384 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 6.281 1.719 -1.454 0.00 0.00 +0.047 A ATOM 35 C LIG 1 7.077 2.869 -1.239 0.00 0.00 +0.078 A ATOM 36 C LIG 1 7.695 3.048 0.012 0.00 0.00 +0.174 A ATOM 37 O LIG 1 8.438 4.190 0.190 0.00 0.00 -0.484 OA ATOM 38 C LIG 1 8.710 4.444 1.574 0.00 0.00 +0.270 C ATOM 39 C LIG 1 9.194 3.180 2.257 0.00 0.00 +0.270 C ATOM 40 O LIG 1 8.165 2.188 2.251 0.00 0.00 -0.485 OA ATOM 41 C LIG 1 7.562 2.089 1.024 0.00 0.00 +0.163 A ATOM 42 C LIG 1 6.783 0.962 0.813 0.00 0.00 +0.051 A ATOM 43 C LIG 1 6.157 0.776 -0.418 0.00 0.00 +0.028 A BRANCH 35 44 ATOM 44 P LIG 1 7.267 4.086 -2.513 0.00 0.00 +0.116 P ATOM 45 O LIG 1 6.507 3.780 -3.788 0.00 0.00 -0.317 OA ATOM 46 C LIG 1 9.005 4.301 -2.914 0.00 0.00 +0.086 C ATOM 47 C LIG 1 6.761 5.707 -1.923 0.00 0.00 +0.086 C ENDBRANCH 35 44 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 1 25 TORSDOF 10