REMARK Name = BDB025188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.939 -0.938 2.295 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.316 -0.088 1.365 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.040 1.155 1.020 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.280 0.862 0.160 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.198 2.213 0.289 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.785 2.241 0.830 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.195 0.879 0.606 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.872 0.702 0.152 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.065 1.648 -0.165 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.141 1.007 -0.560 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.942 -0.362 -0.461 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.359 -0.573 -0.036 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.122 -1.721 0.196 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.434 -1.537 0.653 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.976 -0.265 0.883 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.089 -0.777 2.698 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.910 -1.431 -0.690 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.257 -1.617 -2.176 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.663 -2.183 -2.407 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.147 -3.155 -1.322 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.020 -2.588 0.101 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.160 -1.325 0.195 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.428 -4.494 -1.415 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.276 -4.636 -1.793 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.179 -5.533 -0.990 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.076 -5.297 -0.689 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 4.750 -2.758 3.770 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.138 -1.931 2.781 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.303 1.529 -1.026 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.960 0.929 -1.503 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.676 2.891 -1.096 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -1.970 3.930 -0.479 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -2.403 5.254 -0.589 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -1.516 6.513 0.182 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -3.550 5.569 -1.313 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.269 4.552 -1.931 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -3.836 3.227 -1.820 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6