REMARK Name = BDB034030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 -2.209 -0.234 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.129 -1.993 -0.801 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.024 -2.218 -1.776 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.605 -2.011 0.955 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.451 -2.685 -1.225 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -4.428 -4.257 -0.840 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -3.551 -3.283 -0.470 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.736 -2.889 0.450 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -5.309 -4.605 -0.058 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -5.296 -5.946 -2.500 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -4.250 -4.882 -2.210 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -2.880 -1.546 -2.163 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -3.545 -0.401 -1.459 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.649 0.986 -0.990 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.077 1.690 -0.334 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -5.147 0.821 -0.545 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -6.425 1.200 -0.094 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -6.599 2.429 0.555 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.519 3.295 0.770 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.239 2.925 0.318 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -4.832 -0.358 -1.200 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -5.702 4.629 1.476 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -6.292 4.458 2.879 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -6.553 5.587 0.638 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 1.030 -1.555 -0.015 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 2.142 -2.642 0.017 0.00 0.00 +0.011 C ATOM 27 C LIG 1 2.767 -2.929 -1.365 0.00 0.00 +0.005 C ATOM 28 C LIG 1 3.505 -4.263 -1.377 0.00 0.00 +0.000 C ATOM 29 C LIG 1 2.562 -5.436 -1.111 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.346 -5.060 -0.265 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.661 -3.937 0.716 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 1.513 -0.175 -0.518 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 2.450 0.462 0.387 0.00 0.00 -0.313 N ATOM 34 H LIG 1 2.095 0.814 1.268 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.770 0.683 0.057 0.00 0.00 +0.216 C ATOM 36 O LIG 1 4.262 0.304 -1.000 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 4.564 1.396 1.152 0.00 0.00 +0.077 C ATOM 38 C LIG 1 3.960 2.776 1.463 0.00 0.00 +0.028 C ATOM 39 C LIG 1 5.023 3.866 1.589 0.00 0.00 +0.085 C ATOM 40 N LIG 1 5.794 3.951 0.355 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 6.349 2.680 -0.121 0.00 0.00 +0.085 C ATOM 42 C LIG 1 6.052 1.492 0.796 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 6.736 5.070 0.307 0.00 0.00 +0.081 C ATOM 44 C LIG 1 7.848 5.039 1.352 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12