REMARK Name = BDB054587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 -0.524 4.169 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.753 -0.832 2.705 0.00 0.00 +0.057 A ATOM 3 N LIG 1 0.542 -0.777 2.215 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.779 -1.028 0.949 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.347 -1.363 0.088 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.619 -1.409 0.601 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.448 -1.744 -0.448 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.601 -1.878 -1.536 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.292 -1.641 -1.197 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.819 -1.136 1.940 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.986 -1.940 -0.472 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.713 -2.271 -1.594 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.017 -2.339 -1.196 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -6.187 -2.081 0.118 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.946 -1.838 0.552 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.169 -2.651 -2.018 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -7.946 -1.403 -2.366 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -8.518 -0.756 -1.292 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -8.093 -0.931 -0.381 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.089 -1.028 -3.529 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.157 0.526 -1.471 0.00 0.00 +0.178 C BRANCH 21 22 ATOM 22 C LIG 1 -9.881 0.870 -0.226 0.00 0.00 +0.122 A ATOM 23 O LIG 1 -9.135 1.394 0.791 0.00 0.00 -0.466 OA ATOM 24 C LIG 1 -9.983 1.628 1.825 0.00 0.00 +0.195 A ATOM 25 C LIG 1 -11.264 1.259 1.490 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -11.200 0.766 0.165 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 2.043 -0.990 0.384 0.00 0.00 -0.290 N ATOM 28 H LIG 1 2.013 -1.214 -0.609 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 3.255 -0.694 0.922 0.00 0.00 +0.091 A ATOM 30 S LIG 1 3.591 -0.257 2.549 0.00 0.00 +0.027 S ATOM 31 N LIG 1 5.225 -0.062 2.370 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 5.551 -0.313 1.101 0.00 0.00 +0.066 A ATOM 33 C LIG 1 4.461 -0.685 0.245 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.994 -0.199 0.680 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 7.159 0.773 -0.422 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 8.507 0.683 -1.011 0.00 0.00 +0.088 C ATOM 37 C LIG 1 9.473 1.772 -0.525 0.00 0.00 +0.000 C ATOM 38 C LIG 1 10.872 1.572 -1.105 0.00 0.00 +0.009 C ATOM 39 C LIG 1 8.932 3.167 -0.877 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.404 3.209 -0.890 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.807 2.138 0.019 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 9