REMARK Name = BDB013494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.903 2.893 -0.463 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.073 1.640 -0.433 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.411 0.530 0.364 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.568 -0.601 0.366 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.587 -0.660 -0.424 0.00 0.00 -0.043 A ATOM 6 C LIG 1 0.905 0.448 -1.215 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.094 1.585 -1.210 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.667 0.460 1.215 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.595 -0.609 0.731 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -4.595 -1.283 1.944 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -4.911 -2.646 1.579 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.997 -1.000 3.233 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -6.048 -0.300 1.782 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -6.823 -0.453 0.634 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -7.999 0.281 0.496 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -8.369 1.197 1.484 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.576 1.363 2.621 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -6.534 -1.372 -0.326 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -5.365 -1.125 -1.127 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -4.818 -2.466 -1.619 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.412 0.608 2.779 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -4.246 -0.220 -0.571 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.466 -1.902 -0.471 0.00 0.00 +0.030 C BRANCH 23 24 ATOM 24 C LIG 1 0.677 -3.115 -0.996 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 0.176 -2.871 -2.399 0.00 0.00 +0.305 C ATOM 26 O LIG 1 0.905 -2.786 -3.377 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.164 -2.728 -2.481 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -1.618 -2.760 -1.617 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 2.086 -2.232 0.908 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 3.036 -1.157 1.452 0.00 0.00 +0.059 C BRANCH 30 31 ATOM 31 C LIG 1 4.266 -1.001 0.636 0.00 0.00 +0.083 A ATOM 32 N LIG 1 5.214 -1.989 0.594 0.00 0.00 -0.135 NA ATOM 33 N LIG 1 6.184 -1.597 -0.219 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.862 -0.371 -0.671 0.00 0.00 -0.247 N ATOM 35 C LIG 1 4.664 0.043 -0.169 0.00 0.00 +0.134 A BRANCH 34 36 ATOM 36 C LIG 1 6.715 0.307 -1.632 0.00 0.00 +0.180 C BRANCH 36 37 ATOM 37 C LIG 1 7.327 1.558 -1.053 0.00 0.00 -0.026 A ATOM 38 C LIG 1 6.925 2.825 -1.503 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.488 3.980 -0.959 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.457 3.881 0.037 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.866 2.628 0.490 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.304 1.472 -0.051 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 5 23 TORSDOF 11