REMARK Name = BDB057739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.186 -0.474 0.127 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -0.112 -0.117 -0.238 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.159 -1.030 -0.075 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -0.914 -2.318 0.455 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.407 -2.639 0.822 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.452 -1.726 0.675 0.00 0.00 +0.012 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 2.462 4.138 2.334 0.00 0.00 +0.090 C ATOM 8 C LIG 1 3.404 3.643 1.310 0.00 0.00 +0.152 A ATOM 9 N LIG 1 3.217 2.471 0.621 0.00 0.00 -0.196 N ATOM 10 C LIG 1 4.303 2.364 -0.211 0.00 0.00 +0.186 A ATOM 11 C LIG 1 4.403 1.222 -1.086 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.373 0.270 -1.020 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.270 0.524 -0.024 0.00 0.00 +0.100 A ATOM 14 C LIG 1 3.396 -0.831 -1.884 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.457 -0.989 -2.781 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.488 -0.050 -2.828 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.462 1.059 -1.983 0.00 0.00 +0.012 A ATOM 18 N LIG 1 5.096 3.401 -0.049 0.00 0.00 -0.127 NA ATOM 19 N LIG 1 2.186 1.583 0.740 0.00 0.00 -0.163 NA ATOM 20 N LIG 1 4.528 4.210 0.912 0.00 0.00 -0.132 NA ENDBRANCH 1 13 BRANCH 4 21 ATOM 21 N LIG 1 -1.861 -3.330 0.636 0.00 0.00 -0.324 N ATOM 22 C LIG 1 -2.285 -4.044 -0.581 0.00 0.00 +0.133 C ATOM 23 C LIG 1 -3.028 -5.330 -0.178 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -4.133 -5.046 0.698 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -3.667 -4.406 1.901 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -2.963 -3.075 1.584 0.00 0.00 +0.133 C ENDBRANCH 4 21 BRANCH 3 27 ATOM 27 N LIG 1 -2.480 -0.613 -0.430 0.00 0.00 -0.214 N ATOM 28 H LIG 1 -3.115 -1.354 -0.717 0.00 0.00 +0.174 HD BRANCH 27 29 ATOM 29 S LIG 1 -3.283 0.442 0.625 0.00 0.00 +0.072 S ATOM 30 O LIG 1 -4.692 0.305 0.322 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -2.789 0.255 1.971 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.784 2.044 0.043 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -3.275 2.507 -1.183 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -2.893 3.768 -1.643 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -2.034 4.557 -0.875 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -1.563 6.109 -1.446 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -1.556 4.098 0.353 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -1.934 2.837 0.820 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 5