REMARK Name = BDB041761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.535 0.409 -1.504 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.178 0.440 -0.100 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.365 -0.553 0.032 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.381 -0.235 0.659 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.165 -1.861 -0.467 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.112 -2.035 -1.384 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.634 -3.199 -1.984 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.967 -2.902 -3.131 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.757 -1.583 -3.080 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.025 -0.920 -4.155 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.391 -1.004 -1.955 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.211 1.084 -0.820 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.956 0.458 -0.838 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.148 1.041 -1.493 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.029 2.287 -2.114 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.272 2.916 -2.097 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.359 2.316 -1.455 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.545 0.858 0.053 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.257 0.409 -0.158 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.026 -0.492 0.238 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 5.005 1.956 -0.231 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.427 -1.415 0.370 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.395 -0.135 0.788 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.174 0.465 1.938 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 7.188 -0.419 2.555 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 7.503 0.049 3.908 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.416 -0.434 1.751 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 28 ATOM 28 C LIG 1 -1.627 -4.541 -1.513 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -1.731 -4.824 -0.147 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -1.698 -6.148 0.298 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.540 -7.190 -0.614 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.401 -6.912 -1.973 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.434 -5.591 -2.423 0.00 0.00 +0.028 A ENDBRANCH 7 28 BRANCH 2 34 ATOM 34 N LIG 1 -2.549 1.776 0.394 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.631 1.853 1.399 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.347 2.633 -0.336 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.719 2.416 -1.482 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.777 3.871 0.367 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -2.953 4.497 1.313 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -3.376 5.671 1.960 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -4.627 6.215 1.629 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.443 5.599 0.677 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.016 4.432 0.043 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -2.476 6.358 2.957 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.571 7.179 2.359 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.151 7.129 3.853 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.748 5.477 3.700 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 2 34 BRANCH 5 48 ATOM 48 C LIG 1 -4.309 -2.781 -0.375 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -4.637 -3.228 1.045 0.00 0.00 +0.025 C ENDBRANCH 5 48 TORSDOF 10