REMARK Name = BDB060890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.176 -1.002 -2.134 0.00 0.00 +0.179 A ATOM 2 S LIG 1 1.958 -0.735 -3.321 0.00 0.00 -0.055 S ATOM 3 C LIG 1 0.755 -0.685 -2.093 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.354 -0.938 -0.870 0.00 0.00 +0.084 A ATOM 5 N LIG 1 2.724 -1.115 -0.906 0.00 0.00 -0.223 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.660 -0.959 0.407 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.402 -1.837 0.647 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -1.051 -1.833 1.887 0.00 0.00 +0.060 A ATOM 9 CL LIG 1 -2.364 -2.936 2.109 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -0.632 -0.956 2.896 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -1.393 -0.893 4.445 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 0.439 -0.091 2.663 0.00 0.00 +0.022 A ATOM 13 C LIG 1 1.085 -0.097 1.425 0.00 0.00 +0.011 A ENDBRANCH 4 6 BRANCH 1 14 ATOM 14 N LIG 1 4.489 -1.082 -2.513 0.00 0.00 -0.215 N ATOM 15 H LIG 1 4.629 -0.701 -3.448 0.00 0.00 +0.176 HD BRANCH 14 18 ATOM 16 C LIG 1 5.240 -2.995 -0.529 0.00 0.00 +0.075 C ATOM 17 C LIG 1 5.816 -1.620 -0.726 0.00 0.00 +0.140 C ATOM 18 N LIG 1 5.509 -0.757 -1.654 0.00 0.00 -0.179 NA BRANCH 17 19 ATOM 19 C LIG 1 6.861 -1.209 0.295 0.00 0.00 +0.357 C ATOM 20 O LIG 1 6.655 -1.255 1.494 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 7.992 -0.840 -0.335 0.00 0.00 -0.423 OA BRANCH 21 22 ATOM 22 C LIG 1 8.998 -0.366 0.559 0.00 0.00 +0.473 C BRANCH 22 23 ATOM 23 O LIG 1 10.083 0.149 -0.216 0.00 0.00 -0.427 OA BRANCH 23 24 ATOM 24 C LIG 1 11.057 0.734 0.530 0.00 0.00 +0.315 C ATOM 25 O LIG 1 11.058 0.764 1.754 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 C LIG 1 12.172 1.301 -0.355 0.00 0.00 +0.059 C ATOM 27 C LIG 1 11.591 1.981 -1.605 0.00 0.00 +0.022 C ATOM 28 C LIG 1 12.965 2.347 0.447 0.00 0.00 +0.022 C ATOM 29 C LIG 1 13.102 0.150 -0.767 0.00 0.00 +0.022 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 18 ENDBRANCH 1 14 BRANCH 3 30 ATOM 30 C LIG 1 -0.667 -0.376 -2.449 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -1.099 0.979 -1.903 0.00 0.00 +0.218 C ATOM 32 N LIG 1 -2.420 1.279 -2.184 0.00 0.00 -0.314 N ATOM 33 H LIG 1 -3.042 0.511 -2.411 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -0.372 1.748 -1.281 0.00 0.00 -0.275 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.056 2.432 -1.564 0.00 0.00 +0.123 C BRANCH 35 36 ATOM 36 C LIG 1 -3.602 2.088 -0.167 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 N LIG 1 -4.599 1.011 -0.287 0.00 0.00 -0.342 N ATOM 38 H LIG 1 -5.298 1.224 -1.012 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.242 0.602 0.888 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -6.603 0.313 0.905 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -7.609 0.461 -0.148 0.00 0.00 +0.256 C ATOM 42 N LIG 1 -8.814 0.107 0.395 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -8.671 -0.312 1.689 0.00 0.00 +0.255 C ATOM 44 O LIG 1 -9.515 -0.742 2.450 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -7.366 0.858 -1.272 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 -7.258 -0.154 2.031 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -6.595 -0.392 3.217 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -5.222 -0.134 3.237 0.00 0.00 +0.003 A ATOM 49 C LIG 1 -4.557 0.352 2.088 0.00 0.00 +0.024 A BRANCH 42 50 ATOM 50 C LIG 1 -10.041 0.027 -0.384 0.00 0.00 +0.171 C ATOM 51 C LIG 1 -10.316 -1.433 -0.759 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -9.441 -2.296 -0.839 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -11.621 -1.727 -1.092 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -11.801 -2.685 -1.366 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -12.713 -0.895 -1.046 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -13.826 -1.287 -1.384 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -12.461 0.536 -0.628 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -11.262 0.635 0.304 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 16