REMARK Name = BDB064728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.587 -4.226 -2.927 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -3.614 -4.660 -2.040 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -3.691 -3.880 -0.883 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -2.807 -4.210 0.197 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -1.899 -5.201 0.065 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.809 -5.944 -1.180 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -4.632 -2.877 -1.066 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -2.653 -5.666 -2.186 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -5.169 -3.096 -2.366 0.00 0.00 +0.044 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.980 -1.836 -0.087 0.00 0.00 +0.250 C ATOM 11 N LIG 1 -5.610 -0.741 -0.644 0.00 0.00 -0.279 N ATOM 12 H LIG 1 -5.698 -0.714 -1.653 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -4.708 -1.963 1.102 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.096 0.413 0.013 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -6.642 1.420 -0.798 0.00 0.00 +0.152 A ATOM 16 F LIG 1 -6.662 1.208 -2.127 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -7.164 2.604 -0.262 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -7.124 2.768 1.131 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -6.581 1.779 1.969 0.00 0.00 -0.020 A ATOM 20 C LIG 1 -6.075 0.600 1.395 0.00 0.00 +0.032 A BRANCH 17 21 ATOM 21 C LIG 1 -7.723 3.636 -1.125 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -8.646 4.588 -0.738 0.00 0.00 +0.116 A ATOM 23 N LIG 1 -8.902 5.351 -1.840 0.00 0.00 -0.274 N ATOM 24 C LIG 1 -9.802 6.475 -1.930 0.00 0.00 +0.172 C ATOM 25 N LIG 1 -8.216 4.966 -2.929 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -7.503 3.923 -2.494 0.00 0.00 +0.143 A ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 C LIG 1 -6.543 1.928 3.470 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 O LIG 1 -6.904 3.238 3.884 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -6.804 3.260 4.850 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 14 ENDBRANCH 7 10 BRANCH 1 31 ATOM 30 C LIG 1 -4.863 -6.271 -4.436 0.00 0.00 +0.093 C ATOM 31 C LIG 1 -4.961 -4.784 -4.217 0.00 0.00 +0.177 C ATOM 32 O LIG 1 -5.394 -4.072 -5.125 0.00 0.00 -0.291 OA ENDBRANCH 1 31 BRANCH 5 33 ATOM 33 O LIG 1 -0.984 -5.631 0.992 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.933 -5.005 2.274 0.00 0.00 +0.229 C BRANCH 34 35 ATOM 35 C LIG 1 -0.095 -3.728 2.254 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 1.315 -3.972 1.718 0.00 0.00 +0.099 C BRANCH 36 37 ATOM 37 C LIG 1 2.167 -2.720 1.772 0.00 0.00 +0.213 C ATOM 38 N LIG 1 3.416 -2.895 1.213 0.00 0.00 -0.314 N ATOM 39 H LIG 1 3.637 -3.767 0.750 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 1.799 -1.660 2.266 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 4.369 -1.802 1.146 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 4.018 -0.766 0.066 0.00 0.00 +0.120 C BRANCH 42 43 ATOM 43 N LIG 1 5.022 0.289 -0.029 0.00 0.00 -0.342 N ATOM 44 H LIG 1 5.905 0.005 -0.461 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 5.164 1.275 0.939 0.00 0.00 +0.040 A ATOM 46 C LIG 1 6.330 2.028 1.029 0.00 0.00 +0.070 A ATOM 47 C LIG 1 7.594 1.905 0.296 0.00 0.00 +0.256 C ATOM 48 N LIG 1 8.435 2.868 0.784 0.00 0.00 -0.222 N ATOM 49 C LIG 1 7.821 3.629 1.740 0.00 0.00 +0.255 C ATOM 50 O LIG 1 8.264 4.576 2.360 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 7.812 1.071 -0.565 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 6.481 3.079 1.920 0.00 0.00 +0.051 A ATOM 53 C LIG 1 5.478 3.459 2.786 0.00 0.00 +0.014 A ATOM 54 C LIG 1 4.288 2.736 2.724 0.00 0.00 +0.003 A ATOM 55 C LIG 1 4.134 1.668 1.809 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 9.751 3.184 0.250 0.00 0.00 +0.171 C ATOM 57 C LIG 1 9.594 3.914 -1.087 0.00 0.00 +0.240 C ATOM 58 O LIG 1 8.583 4.532 -1.417 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 10.703 3.906 -1.905 0.00 0.00 -0.255 N ATOM 60 H LIG 1 10.606 4.399 -2.783 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 11.869 3.203 -1.736 0.00 0.00 +0.219 C ATOM 62 O LIG 1 12.759 3.239 -2.580 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 12.020 2.442 -0.438 0.00 0.00 +0.098 C ATOM 64 C LIG 1 10.670 1.976 0.088 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 16