REMARK Name = BDB039023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.158 -2.873 -1.344 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.715 -1.731 -0.700 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.273 -1.560 -0.569 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.839 -0.192 -0.107 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.773 0.811 0.237 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.340 2.079 0.647 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.981 2.387 0.760 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.061 1.382 0.440 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.321 1.316 0.439 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.682 0.055 -0.010 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.388 -0.676 -0.246 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.249 0.533 0.101 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.469 0.122 0.013 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.556 -0.958 0.205 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.422 -3.658 -1.931 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.097 -0.440 -0.188 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -2.644 -0.957 1.155 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -3.622 -2.110 0.972 0.00 0.00 +0.108 C ATOM 19 N LIG 1 -3.001 -3.232 0.276 0.00 0.00 -0.300 N ATOM 20 C LIG 1 -3.401 -4.523 0.593 0.00 0.00 +0.241 C ATOM 21 O LIG 1 -4.325 -4.754 1.378 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -2.004 -2.918 -0.753 0.00 0.00 +0.108 C ATOM 23 C LIG 1 -2.179 -1.505 -1.298 0.00 0.00 +0.030 C BRANCH 20 24 ATOM 24 C LIG 1 -2.680 -5.688 -0.094 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 O LIG 1 -3.232 -5.980 -1.368 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -4.171 -6.186 -1.212 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 7.001 -4.199 -1.918 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.508 -3.034 -1.257 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.242 2.384 0.840 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -1.058 2.775 2.311 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -1.171 3.579 -0.132 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -2.362 4.501 -0.022 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -2.275 5.696 0.705 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.384 6.536 0.819 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.587 6.191 0.208 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.684 5.007 -0.520 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.577 4.165 -0.635 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7