REMARK Name = BDB039445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.954 0.027 -0.354 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.510 -1.044 0.402 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.167 -1.905 0.950 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.048 -0.939 0.470 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.668 0.230 -0.180 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.329 0.582 -0.260 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.346 -0.255 0.320 0.00 0.00 +0.020 A ATOM 8 C LIG 1 0.785 -1.439 0.976 0.00 0.00 +0.012 A ATOM 9 C LIG 1 2.138 -1.790 1.058 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.873 0.945 -0.688 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.389 -1.705 1.363 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.483 -1.119 0.775 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.002 0.072 1.253 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.394 0.374 2.134 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.980 0.841 0.759 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.571 1.819 1.387 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.349 0.399 -0.561 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.195 -0.611 -1.332 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.843 -1.679 -0.470 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.094 0.093 0.248 0.00 0.00 +0.162 A ATOM 21 N LIG 1 -1.419 1.220 -0.412 0.00 0.00 -0.210 NA ATOM 22 C LIG 1 -2.742 1.452 -0.429 0.00 0.00 +0.145 A ATOM 23 C LIG 1 -3.727 0.663 0.147 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.975 1.285 -0.134 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -4.722 2.429 -0.864 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -3.300 -0.489 0.820 0.00 0.00 +0.068 A ATOM 27 N LIG 1 -3.365 2.524 -1.022 0.00 0.00 -0.329 N ATOM 28 N LIG 1 -1.960 -0.752 0.854 0.00 0.00 -0.230 NA BRANCH 27 29 ATOM 29 C LIG 1 -2.613 3.568 -1.767 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -1.875 4.545 -0.811 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -3.077 5.502 -0.943 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -3.413 4.794 -2.269 0.00 0.00 +0.025 C ENDBRANCH 27 29 BRANCH 26 33 ATOM 33 C LIG 1 -4.227 -1.469 1.509 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 N LIG 1 -5.103 -2.213 0.579 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -4.350 -3.174 -0.244 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -4.196 -4.427 0.605 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -5.321 -4.353 1.627 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.056 -3.057 1.316 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 7 20 TORSDOF 5