REMARK Name = BDB028126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.461 -1.023 -2.711 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.324 -1.574 -1.321 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.478 -2.694 -1.113 0.00 0.00 +0.116 A ATOM 4 N LIG 1 0.727 -3.410 -2.013 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 0.056 -4.344 -1.352 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 0.348 -4.199 -0.048 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -0.355 -4.992 0.939 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.225 -4.182 1.908 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -2.615 -3.760 1.409 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.645 -3.010 0.073 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -3.780 -1.974 -0.015 0.00 0.00 +0.035 C ATOM 12 C LIG 1 -3.433 -0.547 0.399 0.00 0.00 -0.044 A ATOM 13 C LIG 1 -4.226 0.550 -0.027 0.00 0.00 -0.035 A ATOM 14 C LIG 1 -3.824 1.864 0.292 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.659 2.085 1.022 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.182 3.459 1.268 0.00 0.00 +0.247 C ATOM 17 N LIG 1 -0.980 3.842 0.683 0.00 0.00 -0.293 N ATOM 18 C LIG 1 -0.321 3.131 -0.415 0.00 0.00 +0.143 C ATOM 19 C LIG 1 1.136 2.930 -0.088 0.00 0.00 -0.027 A ATOM 20 C LIG 1 1.840 4.019 0.450 0.00 0.00 -0.041 A ATOM 21 C LIG 1 3.193 3.882 0.750 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.832 2.655 0.538 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.143 1.546 0.006 0.00 0.00 -0.039 A ATOM 24 C LIG 1 3.892 0.217 -0.183 0.00 0.00 +0.060 C ATOM 25 C LIG 1 1.084 5.311 0.639 0.00 0.00 +0.054 C ATOM 26 C LIG 1 1.786 1.709 -0.311 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -0.340 5.066 1.171 0.00 0.00 +0.113 C ATOM 28 O LIG 1 -2.844 4.178 2.010 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -1.921 1.014 1.518 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -2.311 -0.287 1.210 0.00 0.00 +0.004 A ATOM 31 C LIG 1 1.281 -3.215 0.158 0.00 0.00 +0.089 A ATOM 32 C LIG 1 1.921 -2.716 1.288 0.00 0.00 +0.030 A ATOM 33 C LIG 1 2.764 -1.620 1.091 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.987 -1.031 -0.180 0.00 0.00 -0.034 A ENDROOT BRANCH 13 35 ATOM 35 C LIG 1 -5.490 0.383 -0.849 0.00 0.00 +0.148 C BRANCH 35 36 ATOM 36 C LIG 1 -5.291 0.599 -2.340 0.00 0.00 +0.394 C ATOM 37 F LIG 1 -4.871 1.854 -2.615 0.00 0.00 -0.170 F ATOM 38 F LIG 1 -4.400 -0.266 -2.868 0.00 0.00 -0.170 F ATOM 39 F LIG 1 -6.463 0.418 -2.995 0.00 0.00 -0.170 F ENDBRANCH 35 36 ENDBRANCH 13 35 BRANCH 24 40 ATOM 40 C LIG 1 4.954 0.323 -1.291 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 5.888 -0.860 -1.283 0.00 0.00 +0.306 C ATOM 42 O LIG 1 5.813 -1.800 -2.058 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 6.846 -0.786 -0.331 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 6.836 0.030 0.201 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 24 40 TORSDOF 5