REMARK Name = BDB034032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 -0.846 0.743 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.040 -0.422 -0.317 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.417 -0.276 -1.209 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.278 -1.262 1.804 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.252 -0.678 0.526 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.200 -2.949 0.637 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -2.920 -1.751 1.258 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.742 -1.784 2.257 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.070 -3.122 -0.570 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -4.006 -5.322 0.901 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -3.691 -4.011 1.600 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -2.643 0.714 1.030 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -4.085 1.026 0.769 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -4.602 1.517 -0.794 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -6.221 1.640 -0.219 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -6.247 1.312 1.136 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -7.479 1.352 1.816 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -8.644 1.713 1.129 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -8.612 2.039 -0.232 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -7.385 2.005 -0.920 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -5.023 0.972 1.689 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -9.901 2.424 -0.942 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -9.845 3.859 -1.473 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -10.242 1.439 -2.063 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 1.506 -0.506 -0.305 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 2.028 -1.755 -1.082 0.00 0.00 +0.011 C ATOM 27 C LIG 1 1.577 -3.094 -0.455 0.00 0.00 +0.005 C ATOM 28 C LIG 1 0.448 -3.758 -1.233 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.854 -4.065 -2.674 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.861 -3.068 -3.247 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.734 -1.695 -2.597 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 2.096 0.822 -0.845 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 3.546 0.873 -0.836 0.00 0.00 -0.313 N ATOM 34 H LIG 1 4.045 0.543 -1.652 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.249 1.122 0.325 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.696 1.363 1.392 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.763 1.036 0.161 0.00 0.00 +0.077 C ATOM 38 C LIG 1 6.471 1.183 1.510 0.00 0.00 +0.028 C ATOM 39 C LIG 1 7.990 1.185 1.347 0.00 0.00 +0.085 C ATOM 40 N LIG 1 8.426 2.249 0.427 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 7.806 2.078 -0.896 0.00 0.00 +0.085 C ATOM 42 C LIG 1 6.280 2.101 -0.808 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 9.903 2.275 0.287 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 10.598 2.804 1.552 0.00 0.00 +0.171 C BRANCH 44 45 ATOM 45 O LIG 1 9.995 4.032 1.955 0.00 0.00 -0.394 OA ATOM 46 H LIG 1 9.045 3.925 1.742 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 14