REMARK Name = BDB059943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.514 3.208 0.506 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.620 2.475 1.283 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.373 2.120 0.767 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.007 2.528 -0.517 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -0.889 3.295 -1.273 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.137 3.649 -0.756 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.708 3.592 1.048 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 -4.640 1.350 1.381 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -4.826 2.738 0.741 0.00 0.00 +0.181 C ATOM 10 C LIG 1 -6.018 3.410 1.447 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 -5.229 2.696 -0.768 0.00 0.00 +0.275 C ATOM 12 N LIG 1 -5.697 1.463 -1.269 0.00 0.00 -0.182 N ATOM 13 H LIG 1 -5.785 0.644 -0.682 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 -5.202 3.701 -1.470 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 -6.221 1.270 -2.843 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -7.423 2.046 -3.025 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -5.087 1.346 -3.736 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -6.721 -0.443 -2.782 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -5.761 -1.450 -2.919 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -6.155 -2.785 -2.847 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -7.499 -3.103 -2.646 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.454 -2.091 -2.525 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -8.069 -0.756 -2.597 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 1.365 2.167 -1.078 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 2.525 2.865 -0.352 0.00 0.00 +0.233 C BRANCH 25 26 ATOM 26 O LIG 1 2.821 2.245 0.901 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.686 1.190 0.926 0.00 0.00 +0.121 A ATOM 28 C LIG 1 4.003 0.730 2.206 0.00 0.00 +0.047 A ATOM 29 C LIG 1 4.875 -0.350 2.382 0.00 0.00 +0.027 A ATOM 30 C LIG 1 5.448 -0.987 1.276 0.00 0.00 +0.034 A ATOM 31 C LIG 1 5.125 -0.530 -0.002 0.00 0.00 +0.027 A ATOM 32 C LIG 1 4.246 0.549 -0.177 0.00 0.00 +0.047 A BRANCH 30 33 ATOM 33 N LIG 1 6.318 -2.066 1.530 0.00 0.00 -0.281 N ATOM 34 H LIG 1 6.486 -2.274 2.505 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 7.028 -2.801 0.601 0.00 0.00 +0.248 C ATOM 36 O LIG 1 7.071 -2.622 -0.607 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 7.842 -3.906 1.175 0.00 0.00 +0.037 A ATOM 38 C LIG 1 7.355 -4.709 2.212 0.00 0.00 +0.013 A ATOM 39 C LIG 1 8.143 -5.748 2.712 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.407 -5.989 2.178 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.888 -5.197 1.137 0.00 0.00 +0.001 A ATOM 42 C LIG 1 9.104 -4.162 0.629 0.00 0.00 +0.013 A ENDBRANCH 35 37 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11