REMARK Name = BDB037794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.624 -1.161 -2.071 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.310 -1.138 -1.558 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.673 -0.034 -1.004 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.429 -0.528 -0.509 0.00 0.00 +0.087 A ATOM 5 N LIG 1 -0.350 -1.856 -0.677 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.293 1.315 -1.113 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.823 1.258 -1.285 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.379 -2.175 -1.496 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -4.375 0.025 -2.028 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.532 0.090 -2.470 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.815 2.273 -0.037 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.855 1.970 1.336 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.445 2.903 2.293 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.998 4.150 1.885 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.603 5.046 2.800 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.953 4.484 0.538 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.363 3.552 -0.418 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.233 -3.345 -2.289 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.586 -4.465 -1.746 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.405 -5.611 -2.522 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.841 -5.633 -3.846 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.445 -4.506 -4.402 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.632 -3.358 -3.629 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.683 1.493 -0.112 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.478 2.098 -0.269 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.790 0.591 0.924 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.152 -0.450 0.990 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.781 0.926 1.982 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.086 2.254 2.310 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.022 2.541 3.319 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.629 1.477 4.006 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.312 0.155 3.692 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.387 -0.120 2.685 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.337 3.969 3.692 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.633 4.146 4.071 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.577 4.415 4.729 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.128 4.844 2.669 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -4.957 -2.558 -3.693 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -4.405 -2.389 -2.281 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.760 0.194 0.081 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 1.235 -0.448 1.349 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 0.558 -0.329 2.500 0.00 0.00 +0.169 C ATOM 43 N LIG 1 0.001 -0.217 3.509 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 2.197 -1.566 1.103 0.00 0.00 +0.118 C BRANCH 44 45 ATOM 45 C LIG 1 3.508 -1.327 1.855 0.00 0.00 +0.035 C BRANCH 45 46 ATOM 46 C LIG 1 4.290 -0.095 1.378 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 N LIG 1 4.627 -0.101 -0.056 0.00 0.00 -0.300 NA ATOM 48 C LIG 1 5.140 1.218 -0.489 0.00 0.00 +0.100 C ATOM 49 C LIG 1 6.577 1.541 -0.014 0.00 0.00 +0.100 C ATOM 50 N LIG 1 7.548 0.500 -0.419 0.00 0.00 -0.293 NA ATOM 51 C LIG 1 7.072 -0.819 0.050 0.00 0.00 +0.100 C ATOM 52 C LIG 1 5.630 -1.125 -0.420 0.00 0.00 +0.100 C BRANCH 50 53 ATOM 53 C LIG 1 8.865 0.793 0.185 0.00 0.00 +0.108 C ATOM 54 C LIG 1 9.979 -0.042 -0.476 0.00 0.00 +0.181 C ATOM 55 O LIG 1 10.761 1.160 -0.727 0.00 0.00 -0.377 OA ATOM 56 C LIG 1 9.561 1.962 -0.540 0.00 0.00 +0.181 C ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 14