REMARK Name = BDB046807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.127 1.360 -0.728 0.00 0.00 +0.153 A ATOM 2 C LIG 1 3.329 0.698 -1.114 0.00 0.00 +0.092 A ATOM 3 C LIG 1 4.383 0.545 -0.207 0.00 0.00 +0.056 A ATOM 4 C LIG 1 4.181 1.003 1.077 0.00 0.00 +0.072 A ATOM 5 N LIG 1 5.033 0.973 2.188 0.00 0.00 -0.295 N ATOM 6 C LIG 1 4.380 1.572 3.288 0.00 0.00 +0.330 A ATOM 7 N LIG 1 3.111 1.974 2.815 0.00 0.00 -0.295 N ATOM 8 C LIG 1 2.107 2.645 3.589 0.00 0.00 +0.154 C ATOM 9 O LIG 1 4.821 1.714 4.417 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 6.352 0.409 2.207 0.00 0.00 +0.154 C ATOM 11 C LIG 1 2.993 1.625 1.464 0.00 0.00 +0.073 A ATOM 12 C LIG 1 1.953 1.828 0.583 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 3.457 0.264 -2.482 0.00 0.00 -0.211 N ATOM 14 H LIG 1 2.622 0.478 -3.033 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 3.861 -1.359 -2.768 0.00 0.00 +0.091 S ATOM 16 O LIG 1 3.627 -1.612 -4.175 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 5.127 -1.680 -2.143 0.00 0.00 -0.148 OA BRANCH 15 18 ATOM 18 C LIG 1 2.701 -2.387 -1.962 0.00 0.00 +0.214 A ATOM 19 N LIG 1 1.404 -1.992 -1.668 0.00 0.00 -0.216 NA ATOM 20 C LIG 1 0.865 -3.033 -1.072 0.00 0.00 +0.201 A ATOM 21 N LIG 1 1.751 -4.067 -0.955 0.00 0.00 -0.338 N ATOM 22 C LIG 1 1.471 -5.334 -0.328 0.00 0.00 +0.150 C ATOM 23 C LIG 1 2.929 -3.678 -1.522 0.00 0.00 +0.136 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 24 ATOM 24 O LIG 1 1.195 1.542 -1.740 0.00 0.00 -0.454 OA BRANCH 24 27 ATOM 25 C LIG 1 -1.865 3.448 -1.121 0.00 0.00 +0.127 A ATOM 26 C LIG 1 -0.551 3.140 -1.474 0.00 0.00 +0.092 A ATOM 27 C LIG 1 -0.097 1.826 -1.375 0.00 0.00 +0.135 A ATOM 28 C LIG 1 -0.951 0.798 -0.978 0.00 0.00 +0.092 A ATOM 29 C LIG 1 -2.268 1.097 -0.636 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -2.716 2.424 -0.700 0.00 0.00 +0.091 A BRANCH 25 31 ATOM 31 O LIG 1 -2.190 4.772 -1.231 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.515 5.151 -0.854 0.00 0.00 +0.229 C BRANCH 32 34 ATOM 33 C LIG 1 -5.008 7.170 -0.619 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -3.638 6.662 -1.032 0.00 0.00 +0.038 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 29 35 ATOM 35 O LIG 1 -3.212 0.196 -0.221 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.862 -1.187 -0.307 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 -4.090 -2.007 0.086 0.00 0.00 +0.041 C BRANCH 37 38 ATOM 38 C LIG 1 -3.908 -3.513 -0.115 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -2.861 -4.130 0.814 0.00 0.00 +0.015 C BRANCH 39 40 ATOM 40 C LIG 1 -2.716 -5.630 0.563 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 N LIG 1 -1.628 -6.173 1.372 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 -1.619 -7.189 1.272 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -1.824 -5.999 2.358 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 15