REMARK Name = BDB044816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.039 1.227 0.350 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.301 0.659 0.873 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.371 1.619 1.191 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.062 0.162 0.522 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.153 -1.036 0.341 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.426 -0.224 1.178 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.782 0.454 0.844 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 4.885 -0.370 1.213 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 4.747 -1.264 0.832 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.935 0.915 -0.628 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 3.697 -0.160 -1.710 0.00 0.00 +0.078 C BRANCH 11 14 ATOM 12 N LIG 1 5.961 -1.049 -2.134 0.00 0.00 -0.315 N ATOM 13 H LIG 1 6.107 -0.238 -2.718 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 4.735 -1.269 -1.561 0.00 0.00 +0.216 C ATOM 15 O LIG 1 4.500 -2.237 -0.840 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 7.051 -2.002 -2.027 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 8.337 -1.355 -1.481 0.00 0.00 +0.003 C ATOM 18 C LIG 1 9.487 -2.360 -1.588 0.00 0.00 +0.009 C BRANCH 17 20 ATOM 19 C LIG 1 9.376 -0.245 0.595 0.00 0.00 +0.004 C ATOM 20 C LIG 1 8.132 -0.855 -0.036 0.00 0.00 +0.001 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 21 ATOM 21 C LIG 1 3.644 0.487 -3.110 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C LIG 1 3.362 -0.489 -4.273 0.00 0.00 -0.016 C ATOM 23 C LIG 1 3.434 0.267 -5.603 0.00 0.00 +0.007 C ATOM 24 C LIG 1 2.001 -1.178 -4.147 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 2.317 -0.807 2.611 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 2.045 0.173 3.778 0.00 0.00 -0.009 C ATOM 27 C LIG 1 3.227 1.122 4.044 0.00 0.00 +0.003 C ATOM 28 C LIG 1 3.293 1.575 5.499 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.485 0.393 6.451 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.836 -0.897 5.951 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.643 -0.613 5.048 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 32 ATOM 32 N LIG 1 -2.204 0.605 -0.270 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -2.356 -0.372 -0.028 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.116 1.319 -0.995 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -2.954 2.510 -1.250 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.356 0.559 -1.459 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 C LIG 1 -3.904 -0.662 -2.290 0.00 0.00 +0.048 C BRANCH 37 38 ATOM 38 C LIG 1 -5.001 -1.287 -3.130 0.00 0.00 -0.039 A ATOM 39 C LIG 1 -5.443 -0.721 -4.360 0.00 0.00 -0.015 A ATOM 40 C LIG 1 -6.473 -1.378 -5.081 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -6.926 -0.851 -6.301 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.382 0.321 -6.824 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.377 0.979 -6.133 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -7.038 -2.561 -4.577 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.601 -3.105 -3.374 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.910 0.464 -4.920 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -5.587 -2.477 -2.659 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -5.243 0.156 -0.259 0.00 0.00 +0.048 C BRANCH 48 49 ATOM 49 C LIG 1 -5.882 1.248 0.599 0.00 0.00 -0.039 A ATOM 50 C LIG 1 -6.541 0.903 1.822 0.00 0.00 -0.015 A ATOM 51 C LIG 1 -7.118 1.931 2.614 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -7.761 1.621 3.823 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -7.854 0.306 4.270 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.301 -0.715 3.511 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -7.047 3.263 2.191 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -6.435 3.590 0.987 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -6.659 -0.421 2.305 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -5.871 2.593 0.195 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 1 32 BRANCH 1 59 ATOM 59 C LIG 1 -1.405 1.933 1.667 0.00 0.00 +0.086 C BRANCH 59 60 ATOM 60 C LIG 1 -2.130 1.075 2.656 0.00 0.00 +0.038 A ATOM 61 N LIG 1 -3.332 1.446 3.217 0.00 0.00 -0.348 N ATOM 62 H LIG 1 -3.880 2.270 3.000 0.00 0.00 +0.166 HD ATOM 63 C LIG 1 -3.693 0.469 4.099 0.00 0.00 +0.196 A ATOM 64 N LIG 1 -2.819 -0.509 4.124 0.00 0.00 -0.244 NA ATOM 65 C LIG 1 -1.844 -0.146 3.232 0.00 0.00 +0.133 A ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 22