REMARK Name = BDB035962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.877 1.189 -2.033 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.411 1.612 -1.270 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.351 0.605 -1.757 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.014 0.702 -0.513 0.00 0.00 +0.106 A ATOM 5 C LIG 1 2.130 -0.101 -0.654 0.00 0.00 +0.173 A ATOM 6 C LIG 1 3.072 -0.331 0.356 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.874 0.309 1.601 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.751 1.123 1.757 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.324 1.952 2.914 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -0.105 2.281 2.481 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.196 2.181 1.043 0.00 0.00 -0.491 OA ATOM 12 O LIG 1 2.146 -0.617 -1.911 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 0.840 1.321 0.719 0.00 0.00 +0.138 A ATOM 14 N LIG 1 1.033 -0.170 -2.606 0.00 0.00 -0.060 NA BRANCH 7 15 ATOM 15 C LIG 1 3.858 0.085 2.723 0.00 0.00 +0.179 C BRANCH 15 16 ATOM 16 N LIG 1 5.183 0.601 2.403 0.00 0.00 -0.267 N ATOM 17 N LIG 1 6.193 -0.255 2.144 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 7.246 0.547 1.949 0.00 0.00 +0.134 A ATOM 19 C LIG 1 6.920 1.907 2.099 0.00 0.00 +0.041 A ATOM 20 C LIG 1 5.577 1.911 2.398 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 3 BRANCH 1 22 ATOM 21 O LIG 1 -3.034 1.558 -3.260 0.00 0.00 -0.150 OA ATOM 22 S LIG 1 -1.703 1.026 -3.472 0.00 0.00 +0.077 S ATOM 23 O LIG 1 -0.878 1.567 -4.536 0.00 0.00 -0.150 OA BRANCH 22 24 ATOM 24 C LIG 1 -1.848 -0.728 -3.712 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -2.612 -1.522 -2.856 0.00 0.00 +0.148 A ATOM 26 C LIG 1 -2.730 -2.896 -3.111 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -2.038 -3.481 -4.174 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -1.250 -2.692 -5.007 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.165 -1.314 -4.787 0.00 0.00 +0.032 A BRANCH 25 30 ATOM 30 O LIG 1 -3.306 -0.971 -1.819 0.00 0.00 -0.484 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.826 -1.409 -0.541 0.00 0.00 +0.284 C BRANCH 31 32 ATOM 32 C LIG 1 -3.680 -0.773 0.531 0.00 0.00 +0.078 A ATOM 33 N LIG 1 -3.109 0.159 1.335 0.00 0.00 -0.256 NA ATOM 34 C LIG 1 -3.899 0.726 2.276 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -5.231 0.405 2.471 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.798 -0.560 1.647 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -5.017 -1.156 0.662 0.00 0.00 +0.027 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 8