REMARK Name = BDB017907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.566 -1.104 -0.664 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.766 -0.177 -1.356 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.395 -0.187 -1.139 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.606 0.752 -1.631 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.832 0.452 -1.011 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.736 -0.868 -0.324 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.344 1.692 -2.359 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.235 -1.063 -0.275 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.536 -1.968 0.421 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.019 -2.833 1.279 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.922 -1.994 0.231 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.301 -2.029 -1.195 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.384 -3.339 -0.684 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.841 -4.408 -1.464 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.197 -4.193 -2.789 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.759 -5.502 -3.751 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.075 -2.925 -3.344 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.615 -1.861 -2.559 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.093 -1.152 -0.849 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.515 -2.550 -1.323 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.449 -0.241 -1.901 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.501 0.644 -1.501 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.815 -0.736 0.486 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 7.121 3.177 1.250 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.704 1.794 1.048 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 7.118 1.295 -0.276 0.00 0.00 +0.099 C ATOM 27 C LIG 1 7.085 -0.251 -0.408 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.277 -0.969 0.596 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.759 -0.570 1.942 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.211 0.910 2.107 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.184 -0.785 1.030 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.558 -1.000 1.331 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -4.042 0.007 2.376 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -5.095 -0.609 3.131 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -5.074 -2.009 2.852 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -3.792 -2.287 2.102 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.509 1.627 -0.453 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -3.993 1.815 -0.723 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.716 2.883 -0.123 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -6.086 3.055 -0.365 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -6.748 2.184 -1.224 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -8.429 2.394 -1.523 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -6.059 1.157 -1.852 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.694 0.984 -1.609 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -3.863 4.050 0.936 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -2.931 4.760 0.085 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -3.405 3.296 2.086 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -5.038 5.234 1.527 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10