REMARK Name = BDB031024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.843 -1.616 0.685 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.106 -1.155 0.629 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -3.107 -2.019 0.314 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -2.843 -3.346 0.041 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -3.790 -4.229 -0.299 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.530 -3.732 0.116 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -0.523 -2.895 0.435 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.464 -1.426 0.280 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.608 -2.166 0.643 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.876 -1.556 0.597 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -7.046 -0.231 0.206 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -8.350 0.225 0.209 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -9.170 -0.720 0.599 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -5.909 0.515 -0.149 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -8.416 -2.221 0.979 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -4.643 -0.086 -0.106 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -10.514 -0.607 0.712 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -11.034 -1.471 0.810 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -11.267 0.510 0.168 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -11.049 0.745 -1.335 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -10.537 2.178 -1.453 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -11.116 2.881 -0.236 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -10.980 1.843 0.868 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.114 -0.678 1.018 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -0.281 0.234 1.185 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 4.234 -0.511 1.561 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.369 0.562 1.711 0.00 0.00 +0.117 A ATOM 28 N LIG 1 2.029 0.493 1.531 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 1.486 -0.697 1.185 0.00 0.00 +0.125 A ATOM 30 C LIG 1 2.281 -1.823 1.019 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.661 -1.732 1.211 0.00 0.00 +0.010 A BRANCH 26 32 ATOM 32 C LIG 1 5.715 -0.364 1.797 0.00 0.00 +0.121 C BRANCH 32 37 ATOM 33 C LIG 1 9.604 1.357 -1.559 0.00 0.00 +0.403 C ATOM 34 N LIG 1 8.689 0.612 -0.847 0.00 0.00 -0.265 N ATOM 35 C LIG 1 7.499 0.087 -1.510 0.00 0.00 +0.126 C ATOM 36 C LIG 1 6.304 0.032 -0.543 0.00 0.00 +0.104 C ATOM 37 N LIG 1 6.539 -0.804 0.659 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 7.971 -0.875 1.017 0.00 0.00 +0.104 C ATOM 39 C LIG 1 8.823 0.330 0.581 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.516 1.583 -2.759 0.00 0.00 -0.226 OA BRANCH 33 41 ATOM 41 O LIG 1 10.614 1.817 -0.770 0.00 0.00 -0.451 OA BRANCH 41 43 ATOM 42 C LIG 1 12.685 1.714 -2.019 0.00 0.00 +0.048 C ATOM 43 C LIG 1 11.613 2.610 -1.427 0.00 0.00 +0.230 C ENDBRANCH 41 43 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9