REMARK Name = BDB042954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.436 1.323 0.538 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.013 1.601 0.721 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.371 0.215 0.660 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.218 -0.179 -0.705 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -1.597 -0.075 -0.165 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -1.055 0.091 1.201 0.00 0.00 +0.094 C ATOM 7 C LIG 1 1.447 -0.718 1.203 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.739 -0.101 0.656 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.698 2.189 0.104 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.341 2.347 0.405 0.00 0.00 +0.187 A ATOM 11 N LIG 1 2.861 3.603 0.561 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 3.745 4.608 0.447 0.00 0.00 +0.247 A ATOM 13 N LIG 1 5.059 4.480 0.185 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.553 3.240 0.017 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 5.250 0.943 -0.066 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 6.253 -0.705 -1.425 0.00 0.00 +0.082 A ATOM 17 C LIG 1 5.679 0.574 -1.323 0.00 0.00 +0.143 A ATOM 18 C LIG 1 5.562 1.352 -2.482 0.00 0.00 +0.050 A ATOM 19 C LIG 1 6.011 0.852 -3.709 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.559 -0.425 -3.783 0.00 0.00 +0.124 A ATOM 21 F LIG 1 6.976 -0.895 -4.965 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.678 -1.219 -2.652 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 7.482 -1.540 0.557 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.330 -1.574 -0.239 0.00 0.00 +0.250 C ATOM 25 O LIG 1 5.354 -2.290 -0.022 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 7.467 -2.359 1.788 0.00 0.00 +0.070 C ATOM 27 C LIG 1 8.812 -3.007 2.120 0.00 0.00 +0.028 C ATOM 28 C LIG 1 6.942 -1.544 2.974 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 9.677 -1.084 -0.536 0.00 0.00 +0.024 C ATOM 30 C LIG 1 8.566 -0.563 0.363 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -2.321 1.106 -0.705 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -2.965 0.798 -2.117 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -1.965 0.344 -3.190 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.729 2.003 -2.694 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.378 1.671 0.302 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -4.306 0.701 1.056 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -5.197 -0.178 0.172 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 -6.304 -0.869 0.858 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 -5.826 -1.819 1.859 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 -7.303 0.070 1.396 0.00 0.00 +0.093 C BRANCH 40 41 ATOM 41 C LIG 1 -8.713 -0.531 1.436 0.00 0.00 +0.111 C BRANCH 41 42 ATOM 42 C LIG 1 -9.462 -0.408 0.114 0.00 0.00 +0.216 C ATOM 43 N LIG 1 -10.704 -1.048 0.039 0.00 0.00 -0.308 N ATOM 44 C LIG 1 -11.477 -0.867 -1.177 0.00 0.00 +0.131 C ATOM 45 C LIG 1 -11.450 -1.491 1.208 0.00 0.00 +0.131 C ATOM 46 O LIG 1 -9.018 0.247 -0.829 0.00 0.00 -0.276 OA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15