REMARK Name = BDB052772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.405 -2.855 0.566 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.836 -1.591 1.350 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.979 -1.769 2.875 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.161 -2.915 3.449 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.498 -4.149 2.754 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 0.059 -4.939 3.231 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.040 -4.115 1.366 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.062 -0.401 1.001 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -1.348 -0.249 1.537 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.143 0.855 1.203 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.666 1.825 0.324 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -0.403 1.662 -0.243 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.392 0.563 0.090 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -2.336 2.943 -0.084 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.426 3.407 0.718 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 -4.766 2.914 0.170 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 -5.041 3.599 -1.065 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.360 3.465 -1.418 0.00 0.00 +0.157 A ATOM 19 C LIG 1 -7.291 4.435 -1.026 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -6.831 5.784 -0.048 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -8.629 4.330 -1.419 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -9.051 3.270 -2.231 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -10.492 3.150 -2.630 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -8.115 2.308 -2.631 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -6.776 2.412 -2.238 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -5.670 1.210 -2.803 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 2.591 -3.695 -0.488 0.00 0.00 -0.294 N ATOM 28 C LIG 1 1.306 -3.169 -0.644 0.00 0.00 +0.221 C ATOM 29 O LIG 1 0.826 -2.942 -1.761 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 3.375 -4.199 -1.622 0.00 0.00 +0.077 C ATOM 31 C LIG 1 2.789 -4.792 -2.873 0.00 0.00 +0.024 C ATOM 32 C LIG 1 3.500 -3.467 -2.930 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 3.301 -3.783 0.802 0.00 0.00 +0.144 C BRANCH 33 39 ATOM 34 C LIG 1 5.589 -0.738 0.386 0.00 0.00 +0.042 A ATOM 35 N LIG 1 6.530 -0.924 1.336 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 6.422 -2.039 2.097 0.00 0.00 +0.131 A ATOM 37 C LIG 1 5.416 -2.988 1.960 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 5.398 -4.335 3.035 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 4.449 -2.804 0.964 0.00 0.00 -0.009 A ATOM 40 C LIG 1 4.548 -1.644 0.177 0.00 0.00 +0.030 A BRANCH 34 41 ATOM 41 C LIG 1 5.668 0.529 -0.426 0.00 0.00 +0.057 C BRANCH 41 42 ATOM 42 C LIG 1 4.720 1.595 0.117 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 4.760 2.862 -0.726 0.00 0.00 +0.160 C BRANCH 43 45 ATOM 44 C LIG 1 3.764 4.990 -0.930 0.00 0.00 +0.193 C ATOM 45 O LIG 1 3.815 3.783 -0.183 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 39 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14