REMARK Name = BDB025542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 -2.070 -2.819 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.279 -0.657 -2.583 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.183 -0.132 -1.678 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -2.462 1.068 -1.721 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -0.722 0.190 -3.632 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.264 -0.701 -4.384 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.359 -2.085 -4.234 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.907 -1.655 -1.248 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.509 -0.724 -1.202 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.110 -2.617 -1.829 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.281 -3.824 -1.690 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.886 -1.979 -0.220 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.062 -2.795 -0.771 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 14 C LIG 1 3.408 1.640 1.658 0.00 0.00 -0.010 A ATOM 15 C LIG 1 3.428 1.502 0.264 0.00 0.00 +0.009 A ATOM 16 C LIG 1 2.936 0.344 -0.347 0.00 0.00 +0.006 A ATOM 17 C LIG 1 2.402 -0.702 0.423 0.00 0.00 -0.027 A ATOM 18 C LIG 1 2.374 -0.558 1.815 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.875 0.597 2.425 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 6.314 3.022 1.244 0.00 0.00 +0.067 C ATOM 21 C LIG 1 5.193 3.464 2.120 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.959 2.843 2.288 0.00 0.00 +0.042 A ATOM 23 S LIG 1 3.025 3.733 3.430 0.00 0.00 -0.075 S ATOM 24 C LIG 1 4.308 4.851 3.595 0.00 0.00 +0.156 A ATOM 25 N LIG 1 5.378 4.620 2.868 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 0.377 -0.335 -5.746 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.961 -0.981 -6.180 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.779 -1.052 -0.600 0.00 0.00 +0.200 C BRANCH 28 29 ATOM 29 N LIG 1 -2.132 -0.767 0.676 0.00 0.00 -0.239 N ATOM 30 N LIG 1 -1.579 -1.779 1.376 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -1.070 -1.268 2.488 0.00 0.00 -0.134 NA ATOM 32 C LIG 1 -1.285 0.080 2.466 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -1.938 0.425 1.310 0.00 0.00 +0.134 A BRANCH 32 34 ATOM 34 C LIG 1 -0.843 1.022 3.610 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -0.949 2.520 3.494 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -1.904 1.769 4.379 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -4.348 -1.063 -0.555 0.00 0.00 -0.007 C ATOM 38 C LIG 1 -4.894 -1.426 -1.954 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -4.831 -2.154 0.428 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -4.981 0.271 -0.122 0.00 0.00 +0.013 C ENDBRANCH 28 37 ENDBRANCH 3 28 TORSDOF 9