REMARK Name = BDB036690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.337 2.135 0.914 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.838 0.850 0.565 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.171 0.079 -0.400 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.031 0.636 -0.972 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.520 1.880 -0.658 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.369 1.993 -1.482 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.205 0.905 -2.239 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.244 0.053 -1.913 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.179 2.658 0.312 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.709 4.138 2.170 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.063 2.789 1.887 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.037 0.417 1.192 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.172 0.911 2.076 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.911 -0.550 0.837 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.120 -0.966 -0.453 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.682 -0.613 -1.294 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.048 -1.933 -0.572 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 7.486 -2.086 0.678 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.827 -1.244 1.594 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.594 -3.097 1.069 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.845 -3.179 0.233 0.00 0.00 +0.010 C ATOM 22 C LIG 1 9.904 -2.582 1.609 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.482 3.090 -1.487 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.410 3.782 -0.748 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.987 3.102 -2.227 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.652 4.293 -1.729 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.762 2.934 -3.647 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.837 1.714 -1.536 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.851 1.539 -0.151 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.462 0.409 0.417 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.143 -0.537 -0.360 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.155 -0.308 -1.745 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.500 0.787 -2.334 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.752 -1.639 0.197 0.00 0.00 -0.327 N ATOM 35 C LIG 1 -5.762 -2.445 -0.506 0.00 0.00 +0.136 C ATOM 36 C LIG 1 -6.472 -3.255 0.602 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -5.423 -3.310 1.704 0.00 0.00 +0.052 C ATOM 38 C LIG 1 -4.773 -1.931 1.628 0.00 0.00 +0.108 C BRANCH 36 39 ATOM 39 O LIG 1 -7.626 -2.587 1.129 0.00 0.00 -0.378 OA ATOM 40 C LIG 1 -8.781 -2.753 0.317 0.00 0.00 +0.194 C ENDBRANCH 36 39 ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.223 2.436 0.679 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.183 3.173 1.445 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -3.640 0.965 -3.683 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.829 0.043 -4.414 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11