REMARK Name = BDB023545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -0.031 -1.838 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.925 1.076 -1.225 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.556 1.038 -1.007 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.300 2.085 -0.459 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.597 1.632 -0.551 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.687 0.220 -0.971 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.102 3.152 -0.035 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.246 -0.041 -1.353 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.344 -1.123 -1.969 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.392 -2.174 -2.351 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.722 -1.127 -2.207 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.714 0.085 -2.108 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.374 0.339 -3.452 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.327 0.237 -4.471 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.642 -0.099 -4.162 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.813 -0.219 -5.415 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.014 -0.323 -2.841 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.060 -0.223 -1.825 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.051 -0.056 -2.098 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.528 1.188 -2.860 0.00 0.00 +0.052 C BRANCH 19 24 ATOM 21 N LIG 1 5.701 0.058 1.195 0.00 0.00 -0.271 N ATOM 22 N LIG 1 5.368 -1.243 1.195 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 4.734 -1.408 0.033 0.00 0.00 +0.141 A ATOM 24 C LIG 1 4.672 -0.218 -0.738 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.319 0.712 0.058 0.00 0.00 +0.115 A BRANCH 21 27 ATOM 26 C LIG 1 7.900 0.446 2.234 0.00 0.00 +0.029 C ATOM 27 C LIG 1 6.396 0.625 2.334 0.00 0.00 +0.140 C ENDBRANCH 21 27 ENDBRANCH 19 24 BRANCH 19 28 ATOM 28 O LIG 1 4.386 -1.176 -2.925 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 5.356 -1.251 -2.904 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.028 -0.498 0.219 0.00 0.00 -0.346 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.983 -1.924 0.156 0.00 0.00 +0.179 C BRANCH 31 32 ATOM 32 C LIG 1 -2.542 -2.477 1.451 0.00 0.00 +0.070 C ATOM 33 C LIG 1 -4.046 -2.399 1.686 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -3.420 -3.720 1.361 0.00 0.00 +0.019 C BRANCH 32 35 ATOM 35 C LIG 1 -1.649 -2.356 2.643 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -0.959 -3.287 3.032 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -1.645 -1.127 3.224 0.00 0.00 -0.329 N ATOM 38 H LIG 1 -2.028 -0.343 2.707 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -0.936 -0.949 3.921 0.00 0.00 +0.145 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 40 ATOM 40 C LIG 1 -2.726 2.412 -0.068 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 C LIG 1 -3.121 2.124 1.364 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -4.255 1.402 1.570 0.00 0.00 -0.257 NA ATOM 43 C LIG 1 -4.623 1.177 2.856 0.00 0.00 +0.131 A ATOM 44 C LIG 1 -3.910 1.629 3.954 0.00 0.00 +0.059 A ATOM 45 CL LIG 1 -4.440 1.295 5.550 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -2.748 2.354 3.730 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -2.344 2.606 2.419 0.00 0.00 +0.026 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 11