REMARK Name = BDB041683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.836 -1.419 0.477 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.932 -2.051 -0.394 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.935 -1.405 -1.110 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.178 -2.448 -1.707 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.625 -3.647 -1.324 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.995 -2.391 -2.618 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.842 0.089 -1.139 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.448 0.691 0.142 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.824 -3.400 -0.741 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.735 -0.027 0.618 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.604 0.637 1.201 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.615 0.477 -1.339 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.610 0.158 -0.390 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.938 0.553 -0.569 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.277 1.279 -1.716 0.00 0.00 +0.023 A ATOM 16 C LIG 1 2.308 1.607 -2.664 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.985 1.212 -2.476 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.977 0.263 0.341 0.00 0.00 -0.281 N ATOM 19 H LIG 1 4.880 0.651 0.100 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.880 -0.427 1.537 0.00 0.00 +0.258 C ATOM 21 O LIG 1 2.870 -0.903 2.040 0.00 0.00 -0.269 OA BRANCH 20 22 ATOM 22 C LIG 1 5.183 -0.551 2.252 0.00 0.00 +0.110 C ATOM 23 C LIG 1 6.260 -1.030 1.596 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 7.604 -1.248 2.148 0.00 0.00 +0.013 C ATOM 25 C LIG 1 8.480 -0.056 2.431 0.00 0.00 +0.008 C ATOM 26 C LIG 1 8.798 -0.960 1.277 0.00 0.00 +0.008 C ENDBRANCH 23 24 BRANCH 22 27 ATOM 27 C LIG 1 5.211 -0.225 3.636 0.00 0.00 +0.104 C ATOM 28 N LIG 1 5.285 0.054 4.761 0.00 0.00 -0.191 NA ENDBRANCH 22 27 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -2.784 -4.446 -0.750 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.131 -4.177 -1.007 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.057 -5.222 -1.043 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.635 -6.537 -0.848 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.285 -6.813 -0.637 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.356 -5.772 -0.603 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -1.815 2.115 -0.015 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -2.802 2.304 0.143 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -0.946 3.126 0.331 0.00 0.00 +0.245 C ATOM 38 O LIG 1 0.220 2.947 0.655 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.517 4.503 0.341 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -2.593 4.864 -0.481 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -3.107 6.173 -0.448 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -2.515 7.115 0.408 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -1.434 6.761 1.217 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.934 5.460 1.180 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -4.250 6.577 -1.347 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -3.825 7.247 -2.452 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.971 5.516 -1.807 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.146 7.397 -0.731 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.207 -1.846 1.228 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -3.717 -2.103 1.431 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 10