REMARK Name = BDB043625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.879 -2.271 -0.940 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.356 -2.082 -0.036 0.00 0.00 +0.235 C ATOM 3 N LIG 1 1.047 -0.920 -0.306 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.719 -0.350 -1.087 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.646 -2.846 0.878 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.176 -0.442 0.488 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.477 -1.173 0.091 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.745 -1.414 -1.414 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.794 -0.118 -2.239 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.561 -0.301 -3.543 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.024 -0.664 -3.287 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.240 -1.409 -1.970 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.029 -2.258 -1.598 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.215 1.116 0.502 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 0.891 1.596 0.825 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 0.302 1.292 0.104 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.149 1.694 1.570 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 4.556 1.904 1.049 0.00 0.00 +0.218 C ATOM 19 N LIG 1 5.622 1.442 1.802 0.00 0.00 -0.297 N ATOM 20 C LIG 1 6.987 1.733 1.355 0.00 0.00 +0.139 C ATOM 21 C LIG 1 7.910 1.999 2.559 0.00 0.00 +0.137 C ATOM 22 O LIG 1 7.960 0.894 3.483 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 6.842 0.003 3.409 0.00 0.00 +0.179 C ATOM 24 C LIG 1 5.525 0.705 3.066 0.00 0.00 +0.136 C ATOM 25 O LIG 1 4.733 2.501 -0.015 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 9.335 2.322 2.082 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 10.272 2.792 3.200 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 10.601 1.738 4.153 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 11.052 0.966 3.661 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 9.720 1.342 4.498 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -1.952 -1.407 -0.425 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -2.527 -1.783 0.319 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.943 -0.044 -0.627 0.00 0.00 +0.217 C ATOM 34 O LIG 1 -1.050 0.516 -1.262 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.087 0.705 0.053 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -2.771 0.770 1.566 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -3.877 1.287 2.467 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -5.110 0.600 2.663 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -6.107 1.204 3.474 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -7.348 0.572 3.659 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.622 -0.662 3.072 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.650 -1.286 2.303 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.849 2.429 4.104 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -4.622 3.067 3.954 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.412 -0.667 2.110 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -3.644 2.500 3.144 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.254 2.083 -0.629 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 -4.637 2.699 -0.506 0.00 0.00 -0.039 A ATOM 49 C LIG 1 -5.787 2.153 -1.151 0.00 0.00 -0.015 A ATOM 50 C LIG 1 -7.049 2.759 -0.919 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -8.206 2.230 -1.516 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -8.140 1.119 -2.356 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -6.911 0.528 -2.618 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.145 3.893 -0.101 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -6.011 4.448 0.482 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -5.754 1.041 -2.027 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -4.768 3.861 0.275 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -1.285 -3.752 -0.953 0.00 0.00 +0.120 C BRANCH 58 60 ATOM 59 C LIG 1 -3.213 -4.254 -2.738 0.00 0.00 -0.083 C ATOM 60 C LIG 1 -2.356 -4.020 -1.929 0.00 0.00 -0.098 C BRANCH 59 61 ATOM 61 C LIG 1 -4.223 -4.556 -3.757 0.00 0.00 +0.193 C BRANCH 61 64 ATOM 62 C LIG 1 -5.857 -5.738 -5.886 0.00 0.00 +0.109 C ATOM 63 C LIG 1 -4.425 -6.150 -5.679 0.00 0.00 +0.211 C ATOM 64 N LIG 1 -3.756 -5.614 -4.621 0.00 0.00 -0.305 N ATOM 65 H LIG 1 -2.782 -5.891 -4.567 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -3.858 -6.947 -6.423 0.00 0.00 -0.276 OA ENDBRANCH 61 64 ENDBRANCH 59 61 ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 21