REMARK Name = BDB042975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.323 -1.645 -0.445 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.364 -2.276 -1.352 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.209 -1.275 -1.397 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.802 -1.406 -2.565 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.636 -2.238 -1.678 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.004 -1.627 -0.490 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.859 0.075 -1.134 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.962 -0.267 -0.130 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.396 -1.832 0.870 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.494 -2.278 -0.107 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.779 -3.415 -0.783 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.939 -4.023 -0.489 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.840 -3.603 0.417 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.563 -2.483 1.111 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.086 -0.694 1.599 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.321 1.052 2.645 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.912 -0.291 2.618 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.236 -1.132 3.689 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -5.983 -0.637 4.760 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.360 0.704 4.779 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.043 1.178 5.830 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.017 1.562 3.743 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.659 2.301 0.507 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -4.857 1.983 1.609 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -3.732 2.454 1.782 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.054 1.879 0.234 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.205 0.378 0.010 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.073 2.406 1.244 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -5.471 4.684 -0.150 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -5.079 3.245 -0.455 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 3.103 -2.033 -1.732 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.662 -3.133 -2.698 0.00 0.00 -0.000 C ATOM 33 C LIG 1 5.064 -3.624 -2.320 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.619 -2.754 -4.181 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.572 -0.578 -2.015 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.060 -0.260 -1.817 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.552 -0.506 -0.381 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.939 -0.104 -0.094 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 7.909 -0.777 -0.961 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.125 1.364 -0.087 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 7.568 1.855 1.310 0.00 0.00 +0.154 C BRANCH 41 42 ATOM 42 O LIG 1 8.657 1.043 1.773 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 8.364 0.127 1.581 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 6.439 1.825 2.353 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 5.318 2.642 2.010 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 5.558 4.028 2.218 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17