REMARK Name = BDB028122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.586 0.204 2.993 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.653 0.838 1.634 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.052 2.112 1.454 0.00 0.00 +0.116 A ATOM 4 N LIG 1 1.369 2.896 2.353 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 0.985 4.004 1.737 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 1.398 3.920 0.460 0.00 0.00 -0.244 N ATOM 7 C LIG 1 1.177 5.028 -0.440 0.00 0.00 +0.146 C ATOM 8 C LIG 1 0.291 4.728 -1.651 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.217 4.720 -1.381 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -1.717 3.506 -0.594 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.245 3.393 -0.691 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -3.839 2.251 0.150 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -3.534 0.811 -0.234 0.00 0.00 -0.044 A ATOM 14 C LIG 1 -3.791 -0.251 0.671 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -3.486 -1.575 0.292 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -2.918 -1.847 -0.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.528 -3.224 -1.331 0.00 0.00 +0.247 C ATOM 18 N LIG 1 -1.641 -3.920 -0.507 0.00 0.00 -0.293 N ATOM 19 C LIG 1 -0.717 -3.265 0.416 0.00 0.00 +0.143 C ATOM 20 C LIG 1 0.688 -3.221 -0.144 0.00 0.00 -0.027 A ATOM 21 C LIG 1 1.101 -4.112 -1.150 0.00 0.00 -0.041 A ATOM 22 C LIG 1 2.417 -4.049 -1.619 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.314 -3.112 -1.096 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.914 -2.207 -0.099 0.00 0.00 -0.039 A ATOM 25 C LIG 1 3.907 -1.161 0.423 0.00 0.00 +0.060 C ATOM 26 C LIG 1 0.113 -5.066 -1.789 0.00 0.00 +0.054 C ATOM 27 C LIG 1 1.600 -2.292 0.380 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -1.169 -5.223 -0.962 0.00 0.00 +0.113 C ATOM 29 O LIG 1 -3.006 -3.692 -2.362 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -2.727 -0.820 -1.872 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.040 0.493 -1.514 0.00 0.00 +0.004 A ATOM 32 C LIG 1 2.093 2.760 0.228 0.00 0.00 +0.089 A ATOM 33 C LIG 1 2.727 2.229 -0.888 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.302 0.967 -0.727 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.287 0.251 0.499 0.00 0.00 -0.034 A ENDROOT BRANCH 14 36 ATOM 36 C LIG 1 -4.415 -0.049 2.039 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 C LIG 1 -5.935 -0.036 2.002 0.00 0.00 +0.345 C ATOM 38 F LIG 1 -6.409 -0.229 3.262 0.00 0.00 -0.209 F ATOM 39 F LIG 1 -6.390 1.180 1.610 0.00 0.00 -0.209 F ENDBRANCH 36 37 ENDBRANCH 14 36 BRANCH 25 40 ATOM 40 C LIG 1 4.684 -1.712 1.627 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 5.823 -0.826 2.043 0.00 0.00 +0.306 C ATOM 42 O LIG 1 6.076 -0.475 3.184 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 6.644 -0.487 1.032 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 7.335 0.059 1.465 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 25 40 TORSDOF 5