REMARK Name = BDB022887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.465 3.266 0.773 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.634 1.786 1.144 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.091 0.991 -0.010 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.417 0.700 -0.319 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.742 0.364 -1.462 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.118 0.785 -1.092 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.325 0.690 -0.649 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.679 0.903 0.670 0.00 0.00 -0.005 A ATOM 9 C LIG 1 3.021 0.779 0.950 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.953 0.500 0.022 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.523 0.321 -1.233 0.00 0.00 +0.215 A ATOM 12 N LIG 1 2.242 0.415 -1.605 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.658 1.186 1.726 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.479 0.850 0.774 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.608 -0.191 0.582 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.824 0.103 1.500 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.087 1.532 1.741 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.512 1.775 1.950 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.541 2.382 0.690 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.016 2.294 0.730 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.109 -1.621 0.772 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -3.642 -2.086 2.012 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.178 -3.395 2.154 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.168 -4.255 1.059 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.620 -3.807 -0.179 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.086 -2.499 -0.323 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 4.414 0.006 -2.249 0.00 0.00 -0.313 N ATOM 28 H LIG 1 3.893 0.171 -3.106 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.713 0.648 -2.179 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 6.828 -0.365 -1.907 0.00 0.00 +0.029 C ATOM 31 C LIG 1 6.919 -1.466 -2.969 0.00 0.00 +0.171 C ATOM 32 S LIG 1 7.971 -2.711 -2.241 0.00 0.00 -0.031 S ATOM 33 O LIG 1 9.329 -2.487 -2.695 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 7.325 -4.002 -2.354 0.00 0.00 -0.174 OA ATOM 35 C LIG 1 7.840 -2.135 -0.555 0.00 0.00 +0.166 C ATOM 36 C LIG 1 6.714 -1.107 -0.566 0.00 0.00 +0.029 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 5