REMARK Name = BDB042855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.419 1.435 -1.616 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.886 1.530 -0.320 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.804 2.733 0.294 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.208 3.789 -0.431 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.681 3.748 -1.688 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -2.783 2.545 -2.296 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.384 0.407 0.361 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.037 0.024 -0.115 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.590 -0.706 1.084 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.027 -0.253 1.458 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.535 -1.294 0.515 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.281 -2.058 0.790 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.456 -0.687 2.194 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.316 0.516 1.820 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.732 -2.002 1.031 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.862 -3.423 0.365 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.978 -4.265 0.996 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.042 -3.382 -1.157 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.024 -1.170 0.783 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.127 0.146 1.561 0.00 0.00 +0.021 C BRANCH 20 21 ATOM 21 C LIG 1 6.548 0.725 1.580 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 7.053 1.103 0.263 0.00 0.00 -0.270 N ATOM 23 C LIG 1 6.671 2.271 -0.381 0.00 0.00 +0.402 C ATOM 24 O LIG 1 7.099 2.627 -1.474 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 8.025 0.228 -0.368 0.00 0.00 +0.135 C BRANCH 23 26 ATOM 26 O LIG 1 5.764 2.988 0.340 0.00 0.00 -0.454 OA ATOM 27 C LIG 1 5.320 4.183 -0.302 0.00 0.00 +0.282 C ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -2.523 0.262 -2.330 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.587 -0.688 -1.362 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -3.246 -0.767 -1.770 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -2.586 -2.005 -1.715 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.232 -3.133 -1.210 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.555 -3.035 -0.800 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -5.184 -4.124 -0.338 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.245 -1.834 -0.890 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -5.961 1.200 -0.492 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -5.411 0.513 -1.585 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -5.628 0.812 -2.757 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.674 0.896 0.931 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.881 0.284 1.643 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.169 2.117 1.707 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -8.286 1.740 -1.202 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -6.910 2.271 -0.820 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 13