REMARK Name = BDB036763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 0.578 1.211 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -3.384 0.776 0.364 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -4.354 -0.399 0.562 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -3.639 -1.756 0.448 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.493 -1.768 1.475 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -1.553 -0.731 1.169 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -5.504 -0.300 -0.327 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -5.445 -0.758 -1.592 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -6.637 -0.567 -2.140 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -7.454 0.024 -1.207 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -6.744 0.193 -0.039 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -8.837 0.388 -1.462 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -9.428 0.039 -2.684 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -10.753 0.379 -2.941 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -11.306 0.038 -4.113 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -11.514 1.067 -2.004 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -10.940 1.423 -0.786 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -9.609 1.085 -0.517 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 C LIG 1 -0.147 0.243 -1.035 0.00 0.00 +0.132 C ATOM 20 N LIG 1 -0.310 1.515 -0.344 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -1.087 1.667 0.801 0.00 0.00 +0.247 C ATOM 22 O LIG 1 -1.054 2.718 1.455 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 0.722 2.533 -0.592 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 2.008 2.331 0.236 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 2.782 1.189 -0.267 0.00 0.00 -0.342 N ATOM 26 H LIG 1 2.859 1.180 -1.281 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 4.007 0.870 0.330 0.00 0.00 +0.027 A ATOM 28 C LIG 1 4.871 0.000 -0.349 0.00 0.00 +0.026 A ATOM 29 C LIG 1 6.086 -0.419 0.210 0.00 0.00 +0.047 A ATOM 30 C LIG 1 6.447 0.001 1.486 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.585 0.844 2.185 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.370 1.257 1.622 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 O LIG 1 7.600 -0.317 2.146 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 8.379 -1.412 1.656 0.00 0.00 +0.264 C BRANCH 34 35 ATOM 35 C LIG 1 9.378 -1.018 0.590 0.00 0.00 -0.010 A ATOM 36 C LIG 1 9.804 -1.969 -0.350 0.00 0.00 +0.007 A ATOM 37 C LIG 1 10.748 -1.633 -1.324 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.284 -0.348 -1.361 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.882 0.601 -0.423 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.939 0.267 0.551 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 2 41 ATOM 41 O LIG 1 -4.062 1.978 0.787 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 -3.437 2.727 0.708 0.00 0.00 +0.210 HD ENDBRANCH 2 41 BRANCH 4 43 ATOM 43 O LIG 1 -3.084 -1.951 -0.864 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 -3.828 -1.891 -1.503 0.00 0.00 +0.210 HD ENDBRANCH 4 43 BRANCH 5 45 ATOM 45 C LIG 1 -1.750 -3.107 1.485 0.00 0.00 +0.190 C BRANCH 45 46 ATOM 46 O LIG 1 -2.607 -4.141 1.958 0.00 0.00 -0.392 OA ATOM 47 H LIG 1 -2.101 -4.971 1.893 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 5 45 TORSDOF 14