REMARK Name = BDB059882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.380 0.256 -1.684 0.00 0.00 +0.247 C ATOM 2 N LIG 1 2.534 0.379 -0.583 0.00 0.00 -0.293 N ATOM 3 C LIG 1 2.942 0.366 0.836 0.00 0.00 +0.073 C ATOM 4 C LIG 1 3.557 1.704 1.254 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.760 0.028 1.771 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.850 -1.060 1.190 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.367 -0.727 -0.237 0.00 0.00 +0.090 C ATOM 8 C LIG 1 1.096 0.495 -0.829 0.00 0.00 +0.130 C ATOM 9 O LIG 1 2.991 0.275 -2.850 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 7.596 -0.246 -1.169 0.00 0.00 +0.034 A ATOM 11 C LIG 1 6.714 -1.287 -0.836 0.00 0.00 +0.024 A ATOM 12 C LIG 1 5.334 -1.130 -0.991 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.828 0.080 -1.468 0.00 0.00 +0.037 A ATOM 14 C LIG 1 5.696 1.110 -1.836 0.00 0.00 +0.015 A ATOM 15 C LIG 1 7.076 0.949 -1.676 0.00 0.00 +0.024 A BRANCH 10 17 ATOM 16 C LIG 1 10.008 0.401 -1.172 0.00 0.00 +0.241 C ATOM 17 N LIG 1 8.973 -0.488 -0.989 0.00 0.00 -0.282 N ATOM 18 H LIG 1 9.219 -1.405 -0.641 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 9.931 1.593 -1.440 0.00 0.00 -0.271 OA BRANCH 16 21 ATOM 20 C LIG 1 11.719 -1.441 -1.211 0.00 0.00 +0.013 C ATOM 21 C LIG 1 11.359 -0.180 -0.932 0.00 0.00 +0.060 C ENDBRANCH 16 21 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 7 22 ATOM 22 N LIG 1 -1.089 -0.627 -0.333 0.00 0.00 -0.319 N ATOM 23 H LIG 1 -1.478 -0.984 -1.201 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.778 0.379 0.254 0.00 0.00 +0.159 A ATOM 25 S LIG 1 -3.371 0.751 -0.290 0.00 0.00 -0.046 S ATOM 26 C LIG 1 -3.480 1.996 0.873 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.302 2.062 1.584 0.00 0.00 +0.135 A ATOM 28 N LIG 1 -1.337 1.141 1.227 0.00 0.00 -0.232 NA BRANCH 26 29 ATOM 29 S LIG 1 -4.888 3.020 1.060 0.00 0.00 -0.107 S BRANCH 29 30 ATOM 30 C LIG 1 -5.780 2.127 2.376 0.00 0.00 +0.170 C BRANCH 30 31 ATOM 31 C LIG 1 -6.356 0.841 1.907 0.00 0.00 +0.206 A ATOM 32 O LIG 1 -7.403 0.919 1.027 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 -7.703 -0.386 0.738 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.852 -1.173 1.482 0.00 0.00 +0.156 A ATOM 35 N LIG 1 -6.006 -0.390 2.224 0.00 0.00 -0.221 NA BRANCH 33 36 ATOM 36 C LIG 1 -8.807 -0.632 -0.250 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -10.133 -0.097 0.316 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -8.962 -2.137 -0.537 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -8.488 0.088 -1.574 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 24 ENDBRANCH 7 22 TORSDOF 9