REMARK Name = BDB064573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.222 2.130 2.234 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.617 1.571 1.296 0.00 0.00 -0.299 N ATOM 3 H LIG 1 0.225 1.483 0.360 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.091 2.239 3.417 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.061 1.019 -0.190 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.331 1.475 1.075 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.584 2.608 1.664 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.496 3.083 2.790 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.059 1.770 3.330 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.272 0.949 2.053 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.150 1.569 -0.833 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.279 1.996 4.019 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.061 2.494 4.827 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -2.717 -0.255 -0.813 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -0.935 -2.179 -2.307 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -1.139 -2.253 -0.818 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -2.073 -1.443 -0.235 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -1.993 -1.474 0.782 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -0.474 -3.025 -0.127 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.264 -0.385 -1.013 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -4.523 -1.171 -2.330 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.920 0.996 -1.200 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.993 -1.186 0.083 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.552 0.535 1.709 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 C LIG 1 2.674 0.422 0.689 0.00 0.00 -0.018 A ATOM 26 C LIG 1 2.421 0.046 -0.640 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.466 -0.059 -1.562 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.785 0.216 -1.180 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.038 0.597 0.143 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.995 0.703 1.068 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 5.885 0.100 -2.136 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.024 -0.694 -2.103 0.00 0.00 +0.053 A ATOM 33 C LIG 1 7.397 -1.683 -1.057 0.00 0.00 +0.067 C ATOM 34 N LIG 1 7.885 -0.530 -3.180 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 7.396 0.369 -4.003 0.00 0.00 +0.156 A ATOM 36 S LIG 1 5.901 1.069 -3.557 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 0.755 -0.795 1.896 0.00 0.00 +0.235 C ATOM 38 O LIG 1 -0.464 -0.840 2.088 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 1.468 -1.963 1.908 0.00 0.00 -0.328 N ATOM 40 H LIG 1 2.347 -2.015 1.409 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 0.879 -2.787 1.804 0.00 0.00 +0.145 HD ENDBRANCH 24 37 ENDBRANCH 2 24 TORSDOF 9