REMARK Name = BDB013453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.466 1.981 0.232 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.648 0.928 0.688 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.430 1.117 1.583 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.677 2.416 2.060 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.764 2.755 3.042 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.103 3.478 1.571 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.147 3.268 0.666 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.573 1.694 -0.795 0.00 0.00 +0.060 C BRANCH 8 12 ATOM 9 C LIG 1 -4.255 -1.752 -1.404 0.00 0.00 +0.123 A ATOM 10 C LIG 1 -3.580 -0.534 -1.659 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -3.084 -0.236 -3.055 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -3.339 0.373 -0.590 0.00 0.00 -0.033 A ATOM 13 C LIG 1 -3.822 0.047 0.690 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.503 -1.143 0.924 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.714 -2.042 -0.116 0.00 0.00 +0.046 A BRANCH 9 17 ATOM 16 C LIG 1 -5.118 -3.808 -2.272 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -4.410 -2.593 -2.478 0.00 0.00 -0.495 OA ENDBRANCH 9 17 ENDBRANCH 8 12 BRANCH 8 18 ATOM 18 C LIG 1 -3.541 2.845 -1.141 0.00 0.00 +0.133 C BRANCH 18 19 ATOM 19 C LIG 1 -4.310 3.436 0.013 0.00 0.00 +0.306 C ATOM 20 O LIG 1 -4.851 2.864 0.941 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.405 4.780 -0.088 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -4.945 5.032 0.691 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 1.244 -0.102 1.987 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 2.366 -0.512 1.089 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 3.817 0.351 1.306 0.00 0.00 +0.065 S ATOM 26 O LIG 1 4.000 0.520 2.735 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 3.826 1.494 0.420 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 5.086 -0.764 0.775 0.00 0.00 +0.147 A ATOM 29 C LIG 1 5.091 -1.283 -0.515 0.00 0.00 +0.147 A ATOM 30 C LIG 1 6.158 -2.075 -0.946 0.00 0.00 +0.047 A ATOM 31 C LIG 1 7.200 -2.384 -0.072 0.00 0.00 +0.004 A ATOM 32 C LIG 1 7.184 -1.891 1.232 0.00 0.00 +0.002 A ATOM 33 O LIG 1 4.103 -1.041 -1.423 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 2.895 -1.721 -1.051 0.00 0.00 +0.186 C ATOM 35 C LIG 1 2.257 -2.201 -2.353 0.00 0.00 +0.053 C ATOM 36 C LIG 1 6.132 -1.075 1.655 0.00 0.00 +0.032 A ATOM 37 C LIG 1 1.948 -0.761 -0.322 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8