REMARK Name = BDB022720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.034 1.953 0.531 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.106 1.223 0.918 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.387 1.714 0.662 0.00 0.00 +0.069 A ATOM 4 C LIG 1 1.512 2.947 0.009 0.00 0.00 +0.145 A ATOM 5 F LIG 1 2.738 3.435 -0.248 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.401 3.684 -0.383 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -0.874 3.187 -0.122 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.584 1.054 1.015 0.00 0.00 -0.283 N ATOM 9 H LIG 1 3.428 1.552 0.756 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.724 -0.148 1.679 0.00 0.00 +0.220 C ATOM 11 O LIG 1 1.806 -0.859 2.078 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 4.178 -0.573 1.898 0.00 0.00 +0.075 C ATOM 13 C LIG 1 4.952 0.439 2.762 0.00 0.00 +0.014 C ATOM 14 C LIG 1 6.223 0.957 2.092 0.00 0.00 +0.023 C ATOM 15 C LIG 1 7.108 -0.198 1.610 0.00 0.00 +0.073 C ATOM 16 C LIG 1 6.341 -1.219 0.748 0.00 0.00 +0.023 C ATOM 17 C LIG 1 4.865 -0.872 0.560 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 N LIG 1 8.269 0.323 0.901 0.00 0.00 -0.309 N ATOM 19 H LIG 1 8.143 1.118 0.290 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 9.426 -0.414 0.799 0.00 0.00 +0.237 C ATOM 21 O LIG 1 9.610 -1.491 1.349 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 10.446 0.234 -0.064 0.00 0.00 +0.064 C ATOM 23 C LIG 1 11.563 -0.430 -0.401 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 12.663 0.143 -1.242 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 12.686 -0.422 -2.599 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 13.113 -1.826 -2.601 0.00 0.00 +0.104 C ATOM 27 C LIG 1 13.580 0.362 -3.453 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 28 ATOM 28 C LIG 1 -2.420 1.415 0.807 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -3.063 1.083 -0.444 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.473 0.617 -1.134 0.00 0.00 +0.149 HD BRANCH 29 34 ATOM 31 C LIG 1 -6.187 -1.045 -2.988 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -6.124 -0.382 -1.778 0.00 0.00 +0.168 A ATOM 33 N LIG 1 -4.822 0.010 -1.639 0.00 0.00 -0.183 N ATOM 34 C LIG 1 -4.392 0.719 -0.506 0.00 0.00 +0.223 A ATOM 35 N LIG 1 -5.270 0.989 0.417 0.00 0.00 -0.161 NA ATOM 36 C LIG 1 -6.566 0.572 0.217 0.00 0.00 +0.323 A ATOM 37 N LIG 1 -4.009 -0.362 -2.653 0.00 0.00 -0.170 NA ATOM 38 N LIG 1 -7.027 -0.082 -0.809 0.00 0.00 -0.175 NA ATOM 39 C LIG 1 -4.851 -0.998 -3.475 0.00 0.00 +0.141 A BRANCH 31 41 ATOM 40 C LIG 1 -7.199 -3.164 -3.871 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -7.393 -1.666 -3.627 0.00 0.00 +0.018 C ATOM 42 C LIG 1 -7.771 -0.954 -4.929 0.00 0.00 +0.012 C ENDBRANCH 31 41 BRANCH 36 43 ATOM 43 O LIG 1 -7.349 0.933 1.263 0.00 0.00 -0.459 OA BRANCH 43 44 ATOM 44 C LIG 1 -8.749 0.586 1.217 0.00 0.00 +0.179 C ATOM 45 C LIG 1 -8.963 -0.877 1.633 0.00 0.00 +0.060 C ATOM 46 C LIG 1 -9.347 -0.988 3.108 0.00 0.00 +0.087 C ATOM 47 N LIG 1 -10.565 -0.241 3.454 0.00 0.00 -0.305 NA ATOM 48 C LIG 1 -11.751 -1.094 3.491 0.00 0.00 +0.104 C ATOM 49 C LIG 1 -10.796 0.947 2.621 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -9.488 1.562 2.137 0.00 0.00 +0.060 C ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12