REMARK Name = BDB062027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.080 -0.281 -0.346 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -3.424 -0.346 -0.694 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -3.967 -0.839 -1.968 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -5.083 -1.870 -1.743 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -6.091 -1.440 -0.768 0.00 0.00 -0.294 N ATOM 6 C LIG 1 -7.189 -2.275 -0.590 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -7.384 -3.269 -1.289 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -5.867 -0.132 -0.135 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.410 0.020 0.331 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.726 0.180 0.743 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -8.194 -1.981 0.446 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -7.846 -1.905 1.791 0.00 0.00 +0.135 A ATOM 13 F LIG 1 -6.570 -2.027 2.183 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -8.823 -1.702 2.761 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -10.166 -1.601 2.388 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -10.541 -1.704 1.039 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -9.542 -1.899 0.071 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 -11.994 -1.649 0.626 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 -12.334 -0.414 -0.199 0.00 0.00 +0.074 A ATOM 20 C LIG 1 -12.818 0.826 0.466 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -13.148 1.901 -0.359 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -13.636 3.098 0.183 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -13.787 3.220 1.563 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -13.452 2.154 2.397 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -12.977 1.770 -1.815 0.00 0.00 +0.272 A ATOM 26 O LIG 1 -13.247 2.691 -2.577 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 -12.497 0.564 -2.261 0.00 0.00 -0.242 N ATOM 28 H LIG 1 -12.378 0.451 -3.263 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 -12.966 0.959 1.852 0.00 0.00 +0.010 A ATOM 30 N LIG 1 -12.186 -0.511 -1.488 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.054 -0.811 -1.368 0.00 0.00 +0.255 C BRANCH 31 32 ATOM 32 O LIG 1 0.259 -1.030 -0.870 0.00 0.00 -0.368 OA BRANCH 32 33 ATOM 33 C LIG 1 1.052 0.155 -0.813 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 2.367 -0.196 -0.123 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 3.292 0.889 -0.210 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 4.483 0.587 0.525 0.00 0.00 +0.175 C BRANCH 36 37 ATOM 37 C LIG 1 5.558 1.651 0.260 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 N LIG 1 5.858 1.928 -1.155 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 4.974 2.263 -1.555 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 6.294 0.790 -1.969 0.00 0.00 +0.096 C BRANCH 40 47 ATOM 41 C LIG 1 10.375 -1.933 1.577 0.00 0.00 +0.016 C ATOM 42 C LIG 1 10.936 -0.948 0.521 0.00 0.00 -0.003 C ATOM 43 C LIG 1 10.542 -1.411 -0.900 0.00 0.00 +0.056 C ATOM 44 C LIG 1 9.025 -1.445 -1.104 0.00 0.00 +0.185 C ATOM 45 O LIG 1 8.750 -1.627 -2.490 0.00 0.00 -0.460 OA ATOM 46 C LIG 1 8.086 -0.556 -2.993 0.00 0.00 +0.312 C ATOM 47 C LIG 1 7.799 0.472 -1.932 0.00 0.00 +0.122 C ATOM 48 O LIG 1 7.761 -0.470 -4.169 0.00 0.00 -0.250 OA ATOM 49 C LIG 1 8.289 -0.188 -0.644 0.00 0.00 +0.068 C ATOM 50 C LIG 1 9.116 0.746 0.212 0.00 0.00 -0.015 C ATOM 51 C LIG 1 10.313 0.435 0.749 0.00 0.00 -0.040 C ATOM 52 C LIG 1 11.113 1.427 1.468 0.00 0.00 -0.023 C ATOM 53 C LIG 1 12.450 1.419 1.305 0.00 0.00 -0.021 C ATOM 54 C LIG 1 13.134 0.403 0.443 0.00 0.00 +0.028 C ATOM 55 C LIG 1 12.488 -0.962 0.648 0.00 0.00 +0.015 C BRANCH 52 56 ATOM 56 C LIG 1 10.444 2.428 2.380 0.00 0.00 +0.191 C BRANCH 56 57 ATOM 57 O LIG 1 9.956 3.540 1.639 0.00 0.00 -0.390 OA ATOM 58 H LIG 1 10.572 3.681 0.900 0.00 0.00 +0.210 HD ENDBRANCH 56 57 ENDBRANCH 52 56 ENDBRANCH 40 47 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15