REMARK Name = BDB000879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.026 -0.537 -1.851 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.143 0.006 -1.304 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.095 1.247 -0.659 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.080 1.982 -0.565 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.257 1.451 -1.102 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.399 2.264 -0.958 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.353 3.496 -0.421 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.168 3.887 0.054 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.031 3.182 0.021 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.210 0.195 -1.764 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.096 -2.394 -2.899 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.096 -1.756 -2.463 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.688 1.881 -1.393 0.00 0.00 -0.284 N ATOM 14 H LIG 1 4.234 2.743 -1.315 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 4.334 0.763 -0.965 0.00 0.00 +0.120 A ATOM 16 N LIG 1 5.552 0.431 -1.496 0.00 0.00 -0.264 N ATOM 17 H LIG 1 6.062 0.920 -2.222 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 6.080 -0.697 -0.985 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.173 -1.089 -0.076 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.063 -0.213 -0.033 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 5.412 -2.316 0.739 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 6.523 -2.128 1.761 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.702 -1.656 1.215 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.650 -1.364 0.235 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 6.350 -2.441 2.936 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 8.939 -1.436 1.855 0.00 0.00 +0.072 A ATOM 27 C LIG 1 9.970 -0.891 1.082 0.00 0.00 +0.179 A ATOM 28 F LIG 1 9.747 -0.594 -0.209 0.00 0.00 -0.201 F ATOM 29 C LIG 1 11.226 -0.656 1.631 0.00 0.00 +0.160 A ATOM 30 F LIG 1 12.206 -0.146 0.874 0.00 0.00 -0.202 F ATOM 31 C LIG 1 11.481 -0.957 2.963 0.00 0.00 +0.041 A ATOM 32 C LIG 1 10.463 -1.499 3.746 0.00 0.00 +0.005 A ATOM 33 C LIG 1 9.196 -1.738 3.195 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -2.284 -0.748 -1.413 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.520 -0.026 -1.439 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -4.585 -0.947 -2.021 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -5.918 -0.264 -2.344 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -6.612 0.235 -1.152 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 -8.068 -0.027 -1.223 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -8.936 0.892 -0.321 0.00 0.00 +0.100 C ATOM 41 N LIG 1 -8.261 1.437 0.873 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 -7.013 2.120 0.453 0.00 0.00 +0.100 C ATOM 43 C LIG 1 -6.397 1.667 -0.902 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 44 C LIG 1 -7.997 0.359 1.848 0.00 0.00 +0.112 C BRANCH 44 45 ATOM 45 C LIG 1 -7.733 0.896 3.262 0.00 0.00 +0.171 C BRANCH 45 46 ATOM 46 O LIG 1 -7.597 -0.194 4.173 0.00 0.00 -0.394 OA ATOM 47 H LIG 1 -7.438 0.195 5.049 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14