REMARK Name = BDB034059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.048 -0.223 -1.321 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.810 -0.017 -0.053 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.346 1.246 0.094 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.405 1.812 -0.746 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.012 -0.927 0.753 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.416 1.474 1.065 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.731 1.189 0.312 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.742 0.658 1.077 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.519 0.273 1.992 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.871 1.464 -0.881 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.995 0.204 0.472 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -7.043 0.370 1.581 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -7.159 -0.392 2.537 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.781 1.522 1.521 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -8.399 1.715 2.298 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -7.543 2.280 0.894 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -5.855 -1.253 0.004 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -6.885 -1.735 -1.039 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -6.733 -1.010 -2.377 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -8.329 -1.653 -0.551 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.373 2.924 1.560 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.345 3.263 2.696 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.077 2.476 3.981 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.975 2.956 5.122 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.749 2.143 6.310 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -2.777 2.220 6.608 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.312 2.500 7.080 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.802 -1.456 -1.120 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.339 -2.174 -0.571 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.126 -1.585 -1.468 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.745 -0.699 -2.054 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.778 -2.905 -1.008 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 4.012 -3.121 -1.758 0.00 0.00 -0.303 N ATOM 34 H LIG 1 4.748 -2.442 -1.574 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.989 -3.736 -2.990 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.003 -4.338 -3.409 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.298 -3.618 -3.764 0.00 0.00 +0.069 C ATOM 38 C LIG 1 5.305 -4.559 -4.968 0.00 0.00 +0.017 C ATOM 39 C LIG 1 5.524 -2.176 -4.217 0.00 0.00 +0.017 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.019 -2.886 0.508 0.00 0.00 +0.094 C BRANCH 40 41 ATOM 41 C LIG 1 3.897 -1.744 0.934 0.00 0.00 +0.082 A ATOM 42 S LIG 1 3.326 -0.576 2.053 0.00 0.00 -0.072 S ATOM 43 C LIG 1 4.814 0.280 1.920 0.00 0.00 +0.039 A ATOM 44 C LIG 1 5.649 -0.397 1.032 0.00 0.00 +0.078 A ATOM 45 C LIG 1 6.926 0.133 0.768 0.00 0.00 +0.029 A ATOM 46 C LIG 1 7.332 1.319 1.392 0.00 0.00 +0.006 A ATOM 47 C LIG 1 6.489 1.994 2.283 0.00 0.00 -0.044 A ATOM 48 C LIG 1 5.212 1.470 2.556 0.00 0.00 +0.021 A ATOM 49 N LIG 1 5.120 -1.554 0.484 0.00 0.00 -0.244 NA BRANCH 47 50 ATOM 50 C LIG 1 6.921 3.288 2.956 0.00 0.00 +0.013 C ATOM 51 C LIG 1 8.164 3.087 3.827 0.00 0.00 +0.012 C ATOM 52 C LIG 1 7.149 4.401 1.929 0.00 0.00 +0.012 C ENDBRANCH 47 50 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 53 ATOM 53 C LIG 1 -0.820 -0.247 -2.606 0.00 0.00 +0.015 C ATOM 54 C LIG 1 0.063 -0.201 -3.859 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 -2.775 -1.408 -3.796 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -1.787 -1.452 -2.637 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 1 53 TORSDOF 21