REMARK Name = BDB039544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -6.215 0.041 -0.676 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.628 -1.215 -0.758 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -6.160 -2.288 -0.965 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.192 -1.030 -0.518 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.170 -1.971 -0.549 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.870 -1.540 -0.262 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.655 -0.191 0.034 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.399 0.520 0.445 0.00 0.00 +0.098 C ATOM 9 C LIG 1 0.850 0.218 -0.385 0.00 0.00 +0.274 C ATOM 10 F LIG 1 0.676 0.578 -1.681 0.00 0.00 -0.203 F ATOM 11 F LIG 1 1.098 -1.122 -0.397 0.00 0.00 -0.203 F ATOM 12 C LIG 1 2.087 0.934 0.186 0.00 0.00 +0.161 C ATOM 13 N LIG 1 2.360 0.704 1.626 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 1.158 0.969 2.431 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -0.108 0.252 1.938 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -0.895 1.965 0.203 0.00 0.00 +0.246 C ATOM 17 O LIG 1 -2.335 1.996 0.369 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -2.708 0.722 0.047 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -3.983 0.313 -0.218 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -5.267 1.057 -0.231 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 -11.653 -0.633 -0.107 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -10.456 -0.430 -0.289 0.00 0.00 +0.219 C ATOM 23 N LIG 1 -9.567 -0.459 0.756 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -9.955 -0.689 1.661 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -8.232 -0.125 0.742 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -7.598 -0.059 1.794 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 -7.653 0.274 -0.625 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -8.427 -0.406 -1.754 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -9.901 -0.048 -1.642 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 2.906 -0.634 1.915 0.00 0.00 +0.123 C BRANCH 30 31 ATOM 31 C LIG 1 4.289 -0.755 1.368 0.00 0.00 +0.006 A ATOM 32 C LIG 1 5.409 -0.013 1.689 0.00 0.00 +0.140 A ATOM 33 N LIG 1 6.440 -0.496 0.919 0.00 0.00 -0.136 N ATOM 34 N LIG 1 6.059 -1.553 0.145 0.00 0.00 -0.158 NA ATOM 35 C LIG 1 4.760 -1.692 0.420 0.00 0.00 +0.141 A BRANCH 33 36 ATOM 36 S LIG 1 8.062 0.089 1.107 0.00 0.00 +0.100 S ATOM 37 O LIG 1 8.685 -0.922 1.940 0.00 0.00 -0.146 OA ATOM 38 O LIG 1 7.921 1.473 1.525 0.00 0.00 -0.146 OA BRANCH 36 39 ATOM 39 C LIG 1 8.811 0.100 -0.494 0.00 0.00 +0.131 A ATOM 40 C LIG 1 10.205 0.142 -0.609 0.00 0.00 +0.068 A ATOM 41 CL LIG 1 11.283 0.236 0.737 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 10.795 0.154 -1.879 0.00 0.00 +0.022 A ATOM 43 C LIG 1 10.006 0.141 -3.029 0.00 0.00 +0.002 A ATOM 44 C LIG 1 8.620 0.130 -2.916 0.00 0.00 +0.002 A ATOM 45 C LIG 1 8.021 0.118 -1.654 0.00 0.00 +0.030 A ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 5