REMARK Name = BDB006819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 -1.271 1.022 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.565 -0.577 1.891 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.816 -0.224 1.093 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.486 0.595 -0.070 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.375 1.521 -0.624 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -3.363 1.853 -1.808 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.475 0.036 -0.960 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.209 -0.380 -0.211 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.399 2.151 0.228 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -4.047 2.826 1.396 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -2.764 2.874 1.790 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.032 3.448 2.160 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -4.622 4.266 3.620 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.368 3.413 1.751 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.718 2.759 0.568 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.734 2.134 -0.199 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -0.989 -2.665 0.669 0.00 0.00 +0.311 C ATOM 18 O LIG 1 -1.433 -3.477 1.468 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.895 -2.998 -0.628 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 -1.223 -3.920 -0.678 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 0.784 -1.454 1.895 0.00 0.00 +0.073 C BRANCH 21 27 ATOM 22 C LIG 1 3.684 -2.130 -0.292 0.00 0.00 +0.143 A ATOM 23 C LIG 1 3.995 -3.469 -0.007 0.00 0.00 +0.081 A ATOM 24 CL LIG 1 5.298 -4.287 -0.797 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 3.229 -4.176 0.918 0.00 0.00 +0.025 A ATOM 26 C LIG 1 2.169 -3.538 1.551 0.00 0.00 +0.025 A ATOM 27 C LIG 1 1.914 -2.209 1.239 0.00 0.00 +0.045 A ATOM 28 N LIG 1 2.655 -1.522 0.342 0.00 0.00 -0.235 NA BRANCH 22 29 ATOM 29 N LIG 1 4.481 -1.419 -1.221 0.00 0.00 -0.282 N ATOM 30 H LIG 1 4.942 -2.062 -1.853 0.00 0.00 +0.155 HD BRANCH 29 36 ATOM 31 C LIG 1 5.290 2.777 -3.707 0.00 0.00 +0.065 C ATOM 32 C LIG 1 4.875 1.720 -2.761 0.00 0.00 +0.035 A ATOM 33 N LIG 1 4.089 1.974 -1.674 0.00 0.00 -0.280 N ATOM 34 H LIG 1 3.697 2.860 -1.374 0.00 0.00 +0.189 HD ATOM 35 N LIG 1 3.830 0.892 -0.933 0.00 0.00 -0.158 NA ATOM 36 C LIG 1 4.440 -0.113 -1.564 0.00 0.00 +0.146 A ATOM 37 C LIG 1 5.124 0.366 -2.712 0.00 0.00 +0.068 A ENDBRANCH 29 36 ENDBRANCH 22 29 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 7