REMARK Name = BDB031078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.222 2.199 0.709 0.00 0.00 +0.133 A ATOM 2 C LIG 1 1.856 0.895 0.093 0.00 0.00 +0.043 A ATOM 3 C LIG 1 0.549 0.680 -0.178 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -0.412 1.642 0.128 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -0.099 2.847 0.744 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -1.171 3.568 0.986 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -2.216 2.816 0.517 0.00 0.00 +0.141 A ATOM 8 C LIG 1 -1.783 1.638 -0.063 0.00 0.00 +0.091 A ATOM 9 C LIG 1 1.270 3.110 1.016 0.00 0.00 +0.093 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.555 0.587 -0.696 0.00 0.00 +0.091 A ATOM 11 N LIG 1 -3.559 0.104 0.070 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 -4.334 -0.865 -0.451 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -4.129 -1.377 -1.726 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.101 -0.859 -2.507 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.298 0.148 -1.988 0.00 0.00 +0.030 A BRANCH 12 16 ATOM 16 N LIG 1 -5.338 -1.331 0.396 0.00 0.00 -0.322 N ATOM 17 H LIG 1 -5.221 -0.771 1.241 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -6.704 -1.249 -0.149 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -7.179 0.179 -0.445 0.00 0.00 +0.201 C ATOM 20 F LIG 1 -7.107 0.419 -1.782 0.00 0.00 -0.242 F ATOM 21 C LIG 1 -8.635 0.227 0.021 0.00 0.00 +0.119 C ATOM 22 N LIG 1 -8.988 -1.131 0.459 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -9.665 -1.108 1.220 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.723 -1.729 0.891 0.00 0.00 +0.106 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 8 10 BRANCH 2 25 ATOM 25 C LIG 1 2.830 -0.113 -0.207 0.00 0.00 +0.024 A ATOM 26 C LIG 1 3.806 -0.594 0.636 0.00 0.00 +0.117 A ATOM 27 N LIG 1 4.497 -1.532 -0.078 0.00 0.00 -0.268 N ATOM 28 N LIG 1 4.002 -1.731 -1.315 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 2.995 -0.857 -1.395 0.00 0.00 +0.143 A BRANCH 27 30 ATOM 30 C LIG 1 5.623 -2.313 0.390 0.00 0.00 +0.177 C BRANCH 30 31 ATOM 31 C LIG 1 7.009 -1.789 -0.033 0.00 0.00 +0.080 C ATOM 32 C LIG 1 7.252 -0.348 0.427 0.00 0.00 +0.043 C ATOM 33 C LIG 1 7.247 -1.918 -1.540 0.00 0.00 +0.043 C BRANCH 31 34 ATOM 34 O LIG 1 7.986 -2.614 0.631 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 8.869 -2.336 0.331 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 2 25 BRANCH 1 37 ATOM 36 C LIG 1 4.031 3.591 1.468 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.579 2.368 0.900 0.00 0.00 -0.494 OA ENDBRANCH 1 37 TORSDOF 8