REMARK Name = BDB038084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.420 2.907 1.727 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.600 2.270 0.418 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.341 0.742 0.494 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.965 0.385 1.097 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.131 1.086 2.395 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -0.902 2.616 2.296 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.725 2.304 3.038 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.554 2.595 4.386 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.827 2.510 5.540 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.293 2.975 4.768 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.256 3.067 3.916 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.480 2.780 2.623 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.690 2.397 2.173 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.998 1.844 2.605 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.732 2.308 3.133 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.026 -0.336 -2.237 0.00 0.00 -0.305 N ATOM 17 C LIG 1 6.474 0.211 -1.040 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.337 0.616 -0.015 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.823 1.169 1.172 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.445 1.346 1.367 0.00 0.00 +0.033 A ATOM 21 C LIG 1 4.597 0.904 0.355 0.00 0.00 +0.025 A ATOM 22 C LIG 1 8.782 0.455 -0.166 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.314 -0.045 -1.293 0.00 0.00 +0.186 A ATOM 24 C LIG 1 5.098 0.359 -0.836 0.00 0.00 +0.028 A ATOM 25 C LIG 1 8.404 -0.439 -2.431 0.00 0.00 +0.294 A ATOM 26 O LIG 1 8.908 -0.843 -3.481 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 5.811 0.448 -4.248 0.00 0.00 +0.027 C ATOM 28 C LIG 1 6.165 -0.729 -3.352 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 10.660 -0.243 -1.530 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 11.590 0.027 -0.489 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.009 -0.331 -0.931 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.149 -0.541 -2.286 0.00 0.00 -0.316 N ATOM 33 H LIG 1 12.287 -0.638 -2.819 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.384 -0.999 -2.865 0.00 0.00 +0.128 C ATOM 35 O LIG 1 13.940 -0.396 -0.131 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.373 -1.058 1.055 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -0.349 -1.945 0.281 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -1.501 -1.708 2.457 0.00 0.00 +0.028 C BRANCH 36 39 ATOM 39 C LIG 1 -2.756 -1.109 0.274 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.373 -2.522 0.104 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -4.610 -2.746 0.975 0.00 0.00 +0.105 C ATOM 42 N LIG 1 -5.655 -1.773 0.644 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.208 -0.434 0.230 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -3.828 -0.133 0.816 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 -6.958 -1.952 1.094 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -8.098 -1.387 0.509 0.00 0.00 +0.070 A ATOM 47 C LIG 1 -8.309 -0.576 -0.710 0.00 0.00 +0.256 C ATOM 48 N LIG 1 -9.643 -0.278 -0.782 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.345 -0.896 0.209 0.00 0.00 +0.255 C ATOM 50 O LIG 1 -11.543 -0.888 0.419 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -7.469 -0.259 -1.530 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 -9.372 -1.599 1.036 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -9.619 -2.377 2.148 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -8.518 -2.973 2.746 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -7.224 -2.764 2.225 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 -10.289 0.418 -1.887 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -10.296 -0.496 -3.116 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -10.477 -1.711 -3.056 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -10.126 0.121 -4.328 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -10.217 -0.487 -5.133 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -9.279 1.173 -4.545 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -8.886 1.439 -5.678 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -8.787 1.915 -3.327 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -9.760 1.828 -2.163 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 11