REMARK Name = BDB051541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.176 2.503 1.732 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.794 1.908 0.528 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -0.446 1.767 0.205 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.557 2.191 1.107 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.178 2.756 2.332 0.00 0.00 +0.080 A ATOM 6 N LIG 1 1.068 3.170 3.238 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 2.360 3.014 2.931 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.843 2.488 1.802 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.945 2.085 0.884 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -1.175 2.905 2.621 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.928 3.237 3.179 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.519 2.666 1.942 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 2.403 1.540 -0.347 0.00 0.00 -0.299 N ATOM 14 H LIG 1 1.967 2.047 -1.111 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.700 1.092 -0.684 0.00 0.00 +0.034 A ATOM 16 C LIG 1 4.075 1.039 -2.035 0.00 0.00 +0.044 A ATOM 17 C LIG 1 5.328 0.542 -2.426 0.00 0.00 +0.052 A ATOM 18 CL LIG 1 5.698 0.594 -4.118 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 6.229 0.050 -1.472 0.00 0.00 +0.026 A ATOM 20 C LIG 1 5.846 0.084 -0.122 0.00 0.00 +0.014 A ATOM 21 C LIG 1 4.594 0.580 0.261 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 7.555 -0.480 -1.795 0.00 0.00 +0.111 A ATOM 23 S LIG 1 7.713 -1.941 -2.685 0.00 0.00 -0.067 S ATOM 24 C LIG 1 9.425 -1.853 -2.532 0.00 0.00 +0.040 A ATOM 25 C LIG 1 9.755 -0.724 -1.781 0.00 0.00 +0.079 A ATOM 26 C LIG 1 11.114 -0.457 -1.518 0.00 0.00 +0.029 A ATOM 27 C LIG 1 12.100 -1.318 -2.010 0.00 0.00 +0.002 A ATOM 28 C LIG 1 11.748 -2.438 -2.757 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.408 -2.724 -3.032 0.00 0.00 +0.017 A ATOM 30 N LIG 1 8.681 0.037 -1.351 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 31 ATOM 31 O LIG 1 -2.689 1.487 -0.422 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.436 0.346 0.028 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -4.004 -0.354 -1.203 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -4.612 -1.733 -0.923 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -5.945 -1.829 -0.337 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -7.039 -1.407 -1.223 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.396 -1.203 -0.492 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.590 -2.005 0.732 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -8.729 -3.425 0.402 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -7.450 -1.792 1.655 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -6.120 -1.304 1.012 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9