REMARK Name = BDB059752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.836 0.187 1.074 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.139 0.730 0.195 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.454 0.977 0.677 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.399 1.523 -0.228 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.078 1.815 -1.554 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.795 1.580 -2.016 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.752 0.662 2.032 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.776 0.121 2.871 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.161 1.048 -1.152 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.506 -0.124 2.395 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.150 -0.142 0.560 0.00 0.00 -0.195 N BRANCH 11 12 ATOM 12 S LIG 1 -3.458 0.559 1.394 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -3.161 1.959 1.622 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.845 -0.296 2.495 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -6.790 0.503 -1.749 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -6.805 -0.412 -0.692 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.793 -0.402 0.275 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -4.750 0.518 0.172 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -4.726 1.448 -0.869 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -5.744 1.435 -1.826 0.00 0.00 +0.025 A BRANCH 15 23 ATOM 21 C LIG 1 -9.720 0.119 -4.095 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -8.872 -0.268 -2.909 0.00 0.00 +0.214 C ATOM 23 N LIG 1 -7.776 0.562 -2.755 0.00 0.00 -0.286 N ATOM 24 H LIG 1 -7.662 1.293 -3.446 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -9.164 -1.239 -2.221 0.00 0.00 -0.276 OA ENDBRANCH 15 23 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -2.306 -1.521 0.009 0.00 0.00 +0.211 C BRANCH 26 27 ATOM 27 C LIG 1 -2.702 -2.566 0.993 0.00 0.00 +0.193 A ATOM 28 N LIG 1 -1.895 -3.067 1.943 0.00 0.00 -0.137 NA ATOM 29 N LIG 1 -2.743 -3.929 2.529 0.00 0.00 -0.176 N ATOM 30 H LIG 1 -2.487 -4.471 3.350 0.00 0.00 +0.214 HD ATOM 31 N LIG 1 -3.946 -4.046 1.952 0.00 0.00 -0.049 NA ATOM 32 N LIG 1 -3.932 -3.168 0.960 0.00 0.00 -0.111 NA ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 1 11 BRANCH 7 33 ATOM 33 N LIG 1 3.045 0.865 2.619 0.00 0.00 -0.195 N BRANCH 33 34 ATOM 34 S LIG 1 4.101 -0.437 2.797 0.00 0.00 +0.075 S ATOM 35 O LIG 1 5.262 -0.003 3.546 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.361 -1.617 3.196 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 4.656 -0.723 1.127 0.00 0.00 +0.109 A ATOM 38 C LIG 1 3.980 -1.643 0.323 0.00 0.00 +0.030 A ATOM 39 C LIG 1 4.418 -1.864 -0.986 0.00 0.00 +0.025 A ATOM 40 C LIG 1 5.530 -1.179 -1.495 0.00 0.00 +0.033 A ATOM 41 C LIG 1 6.214 -0.285 -0.666 0.00 0.00 +0.025 A ATOM 42 C LIG 1 5.787 -0.061 0.647 0.00 0.00 +0.030 A BRANCH 40 43 ATOM 43 N LIG 1 5.899 -1.455 -2.828 0.00 0.00 -0.286 N ATOM 44 H LIG 1 5.346 -2.158 -3.303 0.00 0.00 +0.155 HD ATOM 45 C LIG 1 6.899 -0.848 -3.566 0.00 0.00 +0.214 C ATOM 46 O LIG 1 7.612 0.084 -3.212 0.00 0.00 -0.276 OA ATOM 47 C LIG 1 7.025 -1.432 -4.951 0.00 0.00 +0.109 C ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 48 ATOM 48 C LIG 1 3.561 2.235 2.801 0.00 0.00 +0.211 C BRANCH 48 49 ATOM 49 C LIG 1 3.731 2.578 4.245 0.00 0.00 +0.193 A ATOM 50 N LIG 1 2.937 2.144 5.241 0.00 0.00 -0.137 NA ATOM 51 N LIG 1 3.538 2.738 6.284 0.00 0.00 -0.176 N ATOM 52 H LIG 1 3.222 2.604 7.240 0.00 0.00 +0.214 HD ATOM 53 N LIG 1 4.577 3.530 5.989 0.00 0.00 -0.049 NA ATOM 54 N LIG 1 4.714 3.433 4.675 0.00 0.00 -0.111 NA ENDBRANCH 48 49 ENDBRANCH 33 48 ENDBRANCH 7 33 TORSDOF 12