REMARK Name = BDB043638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -1.148 1.335 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.198 -0.675 1.398 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.425 0.032 2.088 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.161 -1.096 0.509 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -1.942 -1.911 -0.380 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.507 -0.430 0.693 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -3.574 0.846 -0.144 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -4.840 1.679 0.074 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -4.837 2.147 1.438 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -4.045 2.701 1.554 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -6.201 0.974 -0.197 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -7.266 1.867 0.281 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -6.990 2.557 0.971 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -8.556 1.456 0.437 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.031 0.434 -0.029 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.204 2.362 1.204 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.610 2.198 1.518 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.871 0.906 2.300 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.467 2.280 0.250 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.950 3.393 2.422 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.392 0.617 -1.693 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -5.987 -0.794 -2.047 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -4.919 -1.042 -2.920 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.540 -2.350 -3.221 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.234 -3.425 -2.668 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.313 -3.193 -1.820 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.691 -1.884 -1.515 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.836 -1.121 2.749 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -0.169 -1.468 3.728 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -0.794 -2.085 3.301 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.976 -2.131 2.905 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 4.195 -2.592 2.070 0.00 0.00 -0.304 N ATOM 33 H LIG 1 3.768 -3.424 1.678 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.321 -1.600 2.465 0.00 0.00 +0.216 C ATOM 35 O LIG 1 3.631 -0.415 2.504 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 5.507 -2.241 1.527 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 5.317 -1.866 0.041 0.00 0.00 +0.234 C ATOM 38 N LIG 1 6.181 -0.896 -0.419 0.00 0.00 -0.310 N ATOM 39 H LIG 1 6.690 -0.347 0.267 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 4.479 -2.409 -0.678 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 6.077 -0.384 -1.767 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 7.302 0.380 -2.148 0.00 0.00 +0.027 A ATOM 43 C LIG 1 7.467 1.743 -1.972 0.00 0.00 +0.124 A ATOM 44 N LIG 1 8.597 2.377 -2.313 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 9.601 1.642 -2.819 0.00 0.00 +0.128 A ATOM 46 C LIG 1 10.868 2.352 -3.174 0.00 0.00 +0.088 C ATOM 47 N LIG 1 9.553 0.314 -3.002 0.00 0.00 -0.240 NA ATOM 48 C LIG 1 8.398 -0.285 -2.664 0.00 0.00 +0.121 A BRANCH 43 49 ATOM 49 N LIG 1 6.443 2.555 -1.476 0.00 0.00 -0.343 N ATOM 50 H LIG 1 6.070 2.204 -0.602 0.00 0.00 +0.144 HD ATOM 51 H LIG 1 5.688 2.619 -2.152 0.00 0.00 +0.144 HD ENDBRANCH 43 49 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 6.532 -3.380 1.767 0.00 0.00 +0.015 C ATOM 53 C LIG 1 6.156 -4.703 1.090 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 8.536 -3.276 0.100 0.00 0.00 +0.004 C ATOM 55 C LIG 1 7.992 -2.954 1.485 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 36 52 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 56 ATOM 56 C LIG 1 0.984 -0.461 0.205 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.770 1.058 -0.006 0.00 0.00 -0.009 C ATOM 58 C LIG 1 1.148 1.906 1.220 0.00 0.00 +0.003 C ATOM 59 C LIG 1 1.427 3.354 0.837 0.00 0.00 +0.000 C ATOM 60 C LIG 1 2.630 3.461 -0.102 0.00 0.00 +0.000 C ATOM 61 C LIG 1 2.823 2.222 -0.978 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.501 1.532 -1.284 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 24