REMARK Name = BDB061718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 -3.228 -0.320 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.465 -2.129 -1.124 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.506 -1.522 -1.945 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.808 -1.991 -1.947 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.156 -3.081 -1.149 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.189 -3.683 -0.337 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.789 -1.363 -2.858 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.045 -1.039 -2.408 0.00 0.00 -0.311 N ATOM 9 H LIG 1 3.584 -0.597 -3.144 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.482 -1.144 -4.026 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.432 -0.715 -1.044 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.661 -1.498 -0.590 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 5.903 -1.209 -1.444 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 7.147 -1.912 -0.900 0.00 0.00 +0.229 C BRANCH 14 15 ATOM 15 O LIG 1 7.485 -1.433 0.402 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 8.336 -0.370 0.513 0.00 0.00 +0.121 A ATOM 17 C LIG 1 8.727 -0.073 1.816 0.00 0.00 +0.046 A ATOM 18 C LIG 1 9.598 0.990 2.079 0.00 0.00 +0.008 A ATOM 19 C LIG 1 10.119 1.780 1.040 0.00 0.00 -0.035 A ATOM 20 C LIG 1 9.682 1.493 -0.263 0.00 0.00 +0.008 A ATOM 21 C LIG 1 8.809 0.426 -0.525 0.00 0.00 +0.046 A BRANCH 19 22 ATOM 22 C LIG 1 11.051 2.945 1.366 0.00 0.00 +0.106 C ATOM 23 C LIG 1 12.086 2.587 2.433 0.00 0.00 +0.227 C ATOM 24 O LIG 1 11.876 2.727 3.638 0.00 0.00 -0.275 OA ATOM 25 N LIG 1 13.286 2.083 1.994 0.00 0.00 -0.256 N ATOM 26 H LIG 1 13.948 1.848 2.720 0.00 0.00 +0.157 HD ATOM 27 C LIG 1 13.822 2.207 0.739 0.00 0.00 +0.219 C ATOM 28 O LIG 1 15.001 1.941 0.525 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 12.886 2.658 -0.353 0.00 0.00 +0.097 C ATOM 30 C LIG 1 11.811 3.588 0.194 0.00 0.00 +0.026 C ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 N LIG 1 -2.052 -3.869 0.530 0.00 0.00 -0.284 N ATOM 32 H LIG 1 -1.775 -4.773 0.886 0.00 0.00 +0.155 HD BRANCH 31 40 ATOM 33 C LIG 1 -5.319 -2.343 0.803 0.00 0.00 +0.088 A ATOM 34 C LIG 1 -6.009 -3.336 1.494 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -5.258 -4.457 1.806 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -6.058 -5.335 2.484 0.00 0.00 -0.346 N ATOM 37 H LIG 1 -5.747 -6.233 2.826 0.00 0.00 +0.167 HD ATOM 38 C LIG 1 -7.312 -4.798 2.630 0.00 0.00 +0.085 A ATOM 39 N LIG 1 -3.970 -4.671 1.513 0.00 0.00 -0.196 NA ATOM 40 C LIG 1 -3.394 -3.658 0.842 0.00 0.00 +0.222 A ATOM 41 C LIG 1 -7.309 -3.555 2.032 0.00 0.00 +0.031 A ATOM 42 N LIG 1 -4.013 -2.515 0.497 0.00 0.00 -0.213 NA BRANCH 33 46 ATOM 43 N LIG 1 -7.315 0.413 -0.372 0.00 0.00 -0.261 N ATOM 44 N LIG 1 -6.213 1.118 -0.079 0.00 0.00 -0.178 NA ATOM 45 C LIG 1 -5.358 0.198 0.376 0.00 0.00 +0.144 A ATOM 46 C LIG 1 -5.924 -1.095 0.412 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -7.187 -0.926 -0.117 0.00 0.00 +0.119 A BRANCH 43 50 ATOM 48 N LIG 1 -10.283 2.008 -0.425 0.00 0.00 -0.176 NA ATOM 49 C LIG 1 -8.839 2.414 -0.406 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -8.477 1.038 -1.031 0.00 0.00 +0.105 C ATOM 51 C LIG 1 -9.827 0.580 -0.422 0.00 0.00 +0.141 C BRANCH 48 52 ATOM 52 S LIG 1 -11.496 2.576 0.608 0.00 0.00 +0.032 S ATOM 53 O LIG 1 -10.968 2.554 1.954 0.00 0.00 -0.158 OA ATOM 54 O LIG 1 -12.695 1.838 0.269 0.00 0.00 -0.158 OA BRANCH 52 56 ATOM 55 C LIG 1 -10.704 5.228 0.660 0.00 0.00 +0.029 C ATOM 56 C LIG 1 -11.707 4.267 0.060 0.00 0.00 +0.182 C ENDBRANCH 52 56 ENDBRANCH 48 52 BRANCH 50 57 ATOM 57 C LIG 1 -8.400 0.948 -2.550 0.00 0.00 +0.151 C BRANCH 57 58 ATOM 58 C LIG 1 -7.347 1.807 -3.109 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -6.545 2.504 -3.573 0.00 0.00 -0.196 NA ENDBRANCH 57 58 ENDBRANCH 50 57 ENDBRANCH 43 50 ENDBRANCH 33 46 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 16