REMARK Name = BDB022691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.120 -2.563 1.987 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.807 -1.907 -0.376 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.056 -2.091 0.787 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.315 -2.395 0.721 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -0.933 -2.498 -0.532 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.193 -2.315 -1.696 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.170 -2.022 -1.618 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.033 -1.472 0.701 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.184 -1.601 -0.388 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.598 -1.487 -1.304 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 3.727 -1.635 1.877 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 7.890 0.613 0.499 0.00 0.00 +0.073 C ATOM 13 C LIG 1 7.853 -0.809 1.074 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.436 -1.222 1.462 0.00 0.00 +0.014 C ATOM 15 C LIG 1 5.460 -1.093 0.284 0.00 0.00 +0.075 C ATOM 16 C LIG 1 5.497 0.330 -0.290 0.00 0.00 +0.014 C ATOM 17 C LIG 1 6.914 0.751 -0.673 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 10.179 1.417 0.962 0.00 0.00 +0.237 C ATOM 19 N LIG 1 9.238 0.959 0.076 0.00 0.00 -0.309 N ATOM 20 H LIG 1 9.512 0.764 -0.876 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.956 1.680 2.138 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 12.078 0.973 -0.625 0.00 0.00 +0.013 C ATOM 23 C LIG 1 11.535 1.642 0.400 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.574 -1.278 2.466 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -0.827 -0.642 2.750 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.669 -0.631 1.928 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -2.739 0.762 2.079 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -3.787 1.480 1.573 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -3.528 2.798 1.895 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -2.285 2.745 2.586 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -4.785 0.840 0.910 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.661 -0.450 0.801 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -1.793 1.506 2.696 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.635 -1.226 1.290 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -4.367 3.998 1.578 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -4.823 4.721 2.846 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.638 4.963 0.642 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -5.566 -1.219 0.149 0.00 0.00 -0.459 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.716 -0.580 -0.450 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -7.824 -1.635 -0.575 0.00 0.00 +0.060 C ATOM 41 C LIG 1 -8.260 -1.878 -2.021 0.00 0.00 +0.087 C ATOM 42 N LIG 1 -7.096 -2.153 -2.858 0.00 0.00 -0.305 NA ATOM 43 C LIG 1 -7.475 -2.549 -4.209 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -6.104 -1.071 -2.861 0.00 0.00 +0.087 C ATOM 45 C LIG 1 -6.343 0.014 -1.807 0.00 0.00 +0.060 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10