REMARK Name = BDB048651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.512 1.025 0.533 0.00 0.00 -0.302 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.620 1.720 1.706 0.00 0.00 +0.162 A ATOM 3 S LIG 1 0.140 1.237 3.188 0.00 0.00 -0.052 S ATOM 4 C LIG 1 -0.535 2.581 4.011 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.285 3.327 3.108 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -1.936 4.491 3.564 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -1.823 4.871 4.905 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.070 4.108 5.791 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.411 2.952 5.360 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.316 2.832 1.817 0.00 0.00 -0.225 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.288 1.460 -0.627 0.00 0.00 +0.142 C BRANCH 11 15 ATOM 12 C LIG 1 -4.957 -0.868 -1.024 0.00 0.00 -0.042 A ATOM 13 C LIG 1 -4.829 0.136 -0.052 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.651 0.884 0.071 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.560 0.654 -0.775 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -2.672 -0.347 -1.744 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -3.850 -1.094 -1.864 0.00 0.00 +0.004 A BRANCH 12 19 ATOM 18 C LIG 1 -6.755 -1.625 -2.631 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -6.233 -1.714 -1.180 0.00 0.00 -0.013 C ATOM 20 C LIG 1 -5.911 -3.186 -0.845 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -7.391 -1.273 -0.257 0.00 0.00 +0.015 C ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 1 22 ATOM 22 C LIG 1 0.325 -0.164 0.384 0.00 0.00 +0.148 C BRANCH 22 23 ATOM 23 C LIG 1 1.775 0.204 0.048 0.00 0.00 +0.248 C BRANCH 23 24 ATOM 24 O LIG 1 2.522 -1.006 -0.101 0.00 0.00 -0.490 OA BRANCH 24 25 ATOM 25 C LIG 1 3.867 -0.885 -0.309 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.573 -2.089 -0.274 0.00 0.00 +0.046 A ATOM 27 C LIG 1 5.955 -2.112 -0.469 0.00 0.00 +0.007 A ATOM 28 C LIG 1 6.653 -0.924 -0.713 0.00 0.00 -0.047 A ATOM 29 C LIG 1 5.941 0.282 -0.756 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.556 0.301 -0.554 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 8.142 -0.945 -0.961 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 8.481 -0.921 -2.446 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 8.284 -2.273 -3.081 0.00 0.00 +0.305 C ATOM 34 O LIG 1 9.164 -3.117 -3.162 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 7.032 -2.485 -3.541 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 6.407 -1.761 -3.336 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12