REMARK Name = BDB028950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.623 0.431 1.796 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.153 1.581 1.276 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.272 1.244 0.545 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.018 2.310 -0.090 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.473 3.578 0.151 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.322 3.755 0.907 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.144 4.718 -0.434 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.020 2.121 -0.773 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.431 -0.167 0.618 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.627 2.813 1.474 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.390 -0.639 1.404 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.430 -1.044 0.033 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.085 -2.001 0.822 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.056 -2.860 0.275 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.366 -2.748 -1.087 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.709 -1.792 -1.875 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.080 -1.651 -3.557 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.748 -0.947 -1.323 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.689 -3.837 1.211 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.374 -3.893 2.394 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.637 -4.678 0.711 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.903 -4.646 -0.268 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.072 -5.348 1.329 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.309 -3.565 -1.667 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.367 -3.309 -2.609 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.461 0.362 2.665 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.118 1.591 1.301 0.00 0.00 -0.268 N ATOM 28 H LIG 1 -0.404 2.316 1.347 0.00 0.00 +0.156 HD ATOM 29 C LIG 1 -0.838 0.369 1.885 0.00 0.00 +0.238 C ATOM 30 O LIG 1 -1.534 -0.643 1.849 0.00 0.00 -0.273 OA BRANCH 27 33 ATOM 31 C LIG 1 -4.362 1.238 -0.278 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -3.245 0.973 0.433 0.00 0.00 -0.216 NA ATOM 33 C LIG 1 -2.275 1.900 0.561 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -2.396 3.165 -0.015 0.00 0.00 +0.081 A ATOM 35 CL LIG 1 -1.181 4.381 0.139 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -3.547 3.464 -0.732 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -4.538 2.493 -0.858 0.00 0.00 +0.045 A BRANCH 31 42 ATOM 38 C LIG 1 -8.166 -2.450 -1.125 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -6.716 -2.317 -1.034 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -6.179 -1.399 -2.058 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -6.064 0.088 -1.644 0.00 0.00 +0.122 C ATOM 42 N LIG 1 -5.344 0.259 -0.371 0.00 0.00 -0.313 N ATOM 43 C LIG 1 -5.071 -0.982 0.382 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -6.314 -1.900 0.331 0.00 0.00 +0.103 C ENDBRANCH 31 42 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7