REMARK Name = BDB061687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.297 -0.494 0.499 0.00 0.00 +0.197 C ATOM 2 C LIG 1 2.609 0.996 0.742 0.00 0.00 +0.237 C ATOM 3 O LIG 1 3.784 1.394 0.760 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.664 1.941 0.999 0.00 0.00 -0.302 N ATOM 5 H LIG 1 2.145 2.829 1.097 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.237 2.103 0.622 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -0.704 0.938 0.969 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.410 0.972 0.308 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.159 0.342 -1.398 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.394 -1.148 -1.573 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.336 -2.005 -1.971 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -1.548 -3.372 -2.204 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.811 -3.920 -2.031 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.869 -3.099 -1.649 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.051 -1.542 -2.193 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.639 -1.597 -3.255 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 0.538 -1.157 -0.998 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.690 -1.716 -1.431 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.933 -0.803 -0.957 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -4.884 -0.924 -1.097 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -5.389 -0.908 0.211 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -6.519 -0.136 0.512 0.00 0.00 +0.141 A ATOM 23 C LIG 1 -7.182 0.605 -0.466 0.00 0.00 +0.089 A ATOM 24 C LIG 1 -6.688 0.577 -1.777 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -5.551 -0.180 -2.086 0.00 0.00 +0.009 A BRANCH 22 26 ATOM 26 N LIG 1 -6.933 -0.068 1.898 0.00 0.00 +0.057 N ATOM 27 O LIG 1 -7.237 -1.135 2.446 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 -6.883 1.043 2.444 0.00 0.00 -0.126 OA ENDBRANCH 22 26 BRANCH 23 29 ATOM 29 C LIG 1 -8.424 1.342 -0.165 0.00 0.00 +0.339 C ATOM 30 O LIG 1 -9.270 1.014 0.641 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 -8.537 2.457 -0.906 0.00 0.00 -0.477 OA ATOM 32 H LIG 1 -9.373 2.867 -0.596 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 18 20 BRANCH 6 33 ATOM 33 C LIG 1 0.192 2.613 -0.839 0.00 0.00 +0.236 C ATOM 34 N LIG 1 -0.744 3.580 -1.203 0.00 0.00 -0.306 N ATOM 35 C LIG 1 -0.691 4.084 -2.568 0.00 0.00 +0.131 C ATOM 36 C LIG 1 -1.475 4.418 -0.261 0.00 0.00 +0.131 C ATOM 37 O LIG 1 0.970 2.140 -1.673 0.00 0.00 -0.274 OA ENDBRANCH 6 33 BRANCH 1 39 ATOM 38 C LIG 1 3.703 -1.655 2.180 0.00 0.00 +0.234 C ATOM 39 N LIG 1 3.513 -1.221 0.887 0.00 0.00 -0.300 N ATOM 40 H LIG 1 4.366 -0.935 0.418 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 2.784 -1.729 2.994 0.00 0.00 -0.274 OA BRANCH 38 45 ATOM 42 C LIG 1 7.613 -1.864 -0.408 0.00 0.00 +0.109 C ATOM 43 C LIG 1 6.477 -2.380 0.437 0.00 0.00 +0.213 C ATOM 44 N LIG 1 6.151 -1.633 1.548 0.00 0.00 -0.290 N ATOM 45 C LIG 1 5.147 -2.098 2.517 0.00 0.00 +0.162 C ATOM 46 C LIG 1 5.601 -1.455 3.830 0.00 0.00 +0.033 C ATOM 47 C LIG 1 6.208 -0.133 3.368 0.00 0.00 +0.021 C ATOM 48 C LIG 1 6.919 -0.515 2.078 0.00 0.00 +0.108 C ATOM 49 O LIG 1 5.868 -3.402 0.130 0.00 0.00 -0.276 OA ENDBRANCH 38 45 ENDBRANCH 1 39 TORSDOF 7