REMARK Name = BDB033983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.043 -0.658 -0.312 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.160 -1.317 -0.452 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.353 -2.076 0.188 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.237 0.459 -0.794 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.328 -0.597 -0.953 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.025 0.074 0.251 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.850 1.126 -0.079 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.076 1.274 -1.053 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -1.895 -0.339 1.403 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.809 1.631 0.878 0.00 0.00 +0.155 C BRANCH 10 11 ATOM 11 C LIG 1 -4.195 3.072 0.594 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -3.936 4.055 1.567 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.263 5.393 1.340 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.850 5.774 0.136 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.109 4.819 -0.844 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.782 3.479 -0.619 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.071 0.826 0.796 0.00 0.00 +0.107 A ATOM 18 N LIG 1 -5.498 0.262 -0.388 0.00 0.00 -0.132 NA ATOM 19 N LIG 1 -6.609 -0.421 -0.147 0.00 0.00 -0.065 NA ATOM 20 N LIG 1 -6.882 -0.297 1.164 0.00 0.00 -0.249 N ATOM 21 C LIG 1 -5.960 0.481 1.795 0.00 0.00 +0.135 A BRANCH 20 22 ATOM 22 C LIG 1 -8.026 -0.976 1.739 0.00 0.00 +0.173 C BRANCH 22 23 ATOM 23 C LIG 1 -7.659 -2.381 2.195 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 O LIG 1 -6.992 -2.331 3.453 0.00 0.00 -0.393 OA ATOM 25 H LIG 1 -6.355 -3.070 3.480 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -2.321 -1.549 -1.633 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -1.782 -2.119 -2.948 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.696 -3.185 -3.568 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -4.132 -2.749 -3.871 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -4.186 -1.626 -4.800 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -3.803 -0.793 -4.354 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -5.162 -1.409 -5.000 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 2.122 -1.406 0.507 0.00 0.00 +0.162 C BRANCH 33 34 ATOM 34 C LIG 1 1.957 -1.308 2.040 0.00 0.00 +0.023 C ATOM 35 C LIG 1 0.887 -2.238 2.615 0.00 0.00 +0.034 C ATOM 36 C LIG 1 0.903 -2.201 4.145 0.00 0.00 +0.160 C ATOM 37 O LIG 1 1.414 -0.978 4.678 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 1.031 0.154 3.907 0.00 0.00 +0.160 C ATOM 39 C LIG 1 1.735 0.129 2.552 0.00 0.00 +0.034 C ENDBRANCH 33 34 BRANCH 33 41 ATOM 40 C LIG 1 4.551 -1.615 -0.011 0.00 0.00 +0.234 C ATOM 41 N LIG 1 3.419 -0.857 0.118 0.00 0.00 -0.302 N ATOM 42 H LIG 1 3.462 0.150 -0.046 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 4.546 -2.835 0.175 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 5.852 -0.856 -0.372 0.00 0.00 +0.165 C BRANCH 44 46 ATOM 45 C LIG 1 8.246 -1.537 -0.262 0.00 0.00 +0.213 C ATOM 46 N LIG 1 6.916 -1.871 -0.337 0.00 0.00 -0.304 N ATOM 47 H LIG 1 6.620 -2.813 -0.087 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 8.649 -0.383 -0.352 0.00 0.00 -0.276 OA BRANCH 45 50 ATOM 49 C LIG 1 10.617 -2.362 -0.023 0.00 0.00 +0.013 C ATOM 50 C LIG 1 9.147 -2.740 -0.071 0.00 0.00 +0.092 C ENDBRANCH 45 50 ENDBRANCH 44 46 BRANCH 44 51 ATOM 51 C LIG 1 5.770 -0.175 -1.746 0.00 0.00 +0.094 C BRANCH 51 52 ATOM 52 C LIG 1 5.024 1.129 -1.714 0.00 0.00 +0.082 A ATOM 53 S LIG 1 4.883 2.067 -3.146 0.00 0.00 -0.072 S ATOM 54 C LIG 1 3.914 3.216 -2.302 0.00 0.00 +0.041 A ATOM 55 C LIG 1 3.767 2.798 -0.978 0.00 0.00 +0.079 A ATOM 56 C LIG 1 2.990 3.579 -0.101 0.00 0.00 +0.030 A ATOM 57 C LIG 1 2.386 4.753 -0.565 0.00 0.00 +0.022 A ATOM 58 C LIG 1 2.554 5.148 -1.888 0.00 0.00 +0.042 A ATOM 59 CL LIG 1 1.798 6.595 -2.442 0.00 0.00 -0.084 Cl ATOM 60 C LIG 1 3.321 4.396 -2.780 0.00 0.00 +0.037 A ATOM 61 N LIG 1 4.407 1.612 -0.656 0.00 0.00 -0.244 NA ENDBRANCH 51 52 ENDBRANCH 44 51 ENDBRANCH 40 44 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 21