REMARK Name = BDB055693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.359 -1.603 -0.244 0.00 0.00 +0.091 C ATOM 2 C LIG 1 1.063 -2.296 -0.662 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.100 -2.441 0.529 0.00 0.00 +0.090 C ATOM 4 C LIG 1 0.384 -1.438 1.661 0.00 0.00 +0.093 C ATOM 5 N LIG 1 0.789 -0.130 1.128 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.911 0.529 1.900 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.055 -0.219 0.380 0.00 0.00 +0.101 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.343 -2.345 0.050 0.00 0.00 +0.217 C ATOM 9 N LIG 1 -1.764 -1.070 -0.248 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -1.075 -0.324 -0.191 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.042 -3.342 -0.100 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.074 -0.805 -0.821 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 -3.523 0.669 -0.684 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -4.672 0.941 -1.631 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.980 0.985 -1.139 0.00 0.00 +0.132 A ATOM 16 C LIG 1 -7.058 1.171 -2.005 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.835 1.335 -3.372 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.534 1.309 -3.872 0.00 0.00 +0.001 A ATOM 19 O LIG 1 -6.281 0.849 0.195 0.00 0.00 -0.455 OA ATOM 20 C LIG 1 -5.262 1.037 1.099 0.00 0.00 +0.132 A ATOM 21 C LIG 1 -5.643 1.279 2.420 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -4.673 1.510 3.395 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.324 1.500 3.047 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.943 1.247 1.728 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.456 1.111 -3.007 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.910 1.000 0.742 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 27 ATOM 27 N LIG 1 3.215 -1.449 -1.421 0.00 0.00 -0.186 NA ATOM 28 H LIG 1 2.866 -1.030 -2.280 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.825 -1.882 -1.399 0.00 0.00 +0.059 S ATOM 30 O LIG 1 4.927 -3.192 -0.798 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 5.340 -1.602 -2.721 0.00 0.00 -0.153 OA BRANCH 29 36 ATOM 32 C LIG 1 7.232 2.205 2.386 0.00 0.00 +0.044 C ATOM 33 C LIG 1 6.609 1.200 1.460 0.00 0.00 -0.050 A ATOM 34 C LIG 1 6.271 1.560 0.149 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.727 0.619 -0.726 0.00 0.00 +0.029 A ATOM 36 C LIG 1 5.522 -0.691 -0.284 0.00 0.00 +0.105 A ATOM 37 C LIG 1 5.880 -1.073 1.010 0.00 0.00 +0.029 A ATOM 38 C LIG 1 6.424 -0.125 1.879 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 6