REMARK Name = BDB004611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.029 1.183 -1.774 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.952 0.589 -1.092 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.153 0.096 -1.788 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.178 0.204 -3.184 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.891 0.780 -3.873 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.993 1.262 -3.172 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.269 -0.505 -1.168 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.006 -0.808 -1.792 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.416 -0.817 0.172 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -0.571 -0.704 1.051 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.742 -1.393 0.533 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.929 -0.920 -0.046 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -5.165 -1.476 0.319 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -5.192 -2.506 1.272 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.013 -2.965 1.861 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.790 -2.405 1.497 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 C LIG 1 -6.455 -0.969 -0.294 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -7.371 -0.381 0.693 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -8.695 -0.085 0.104 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -8.879 1.391 -0.281 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -8.731 2.288 0.827 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -7.888 1.768 1.865 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -6.798 0.832 1.322 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 C LIG 1 3.234 1.685 -1.010 0.00 0.00 +0.138 C BRANCH 24 25 ATOM 25 N LIG 1 4.251 0.640 -1.017 0.00 0.00 -0.324 N ATOM 26 H LIG 1 3.867 -0.228 -0.652 0.00 0.00 +0.148 HD BRANCH 25 30 ATOM 27 C LIG 1 8.657 -0.588 0.585 0.00 0.00 +0.063 A ATOM 28 C LIG 1 7.617 0.361 0.488 0.00 0.00 +0.088 A ATOM 29 C LIG 1 6.468 -0.005 -0.239 0.00 0.00 +0.041 A ATOM 30 C LIG 1 5.433 0.952 -0.313 0.00 0.00 +0.130 A ATOM 31 N LIG 1 5.545 2.169 0.239 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 6.672 2.424 0.900 0.00 0.00 +0.223 A ATOM 33 C LIG 1 6.393 -1.277 -0.862 0.00 0.00 +0.013 A ATOM 34 C LIG 1 7.429 -2.195 -0.757 0.00 0.00 +0.002 A ATOM 35 N LIG 1 7.701 1.584 1.059 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 8.557 -1.851 -0.031 0.00 0.00 +0.015 A BRANCH 27 40 ATOM 37 N LIG 1 10.083 0.854 1.976 0.00 0.00 -0.325 N ATOM 38 H LIG 1 9.363 1.570 1.925 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 10.947 1.041 2.464 0.00 0.00 +0.145 HD ATOM 40 C LIG 1 9.930 -0.337 1.332 0.00 0.00 +0.244 C ATOM 41 O LIG 1 10.825 -1.175 1.376 0.00 0.00 -0.270 OA ENDBRANCH 27 40 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8