REMARK Name = BDB025130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.600 -0.349 -0.245 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.466 -1.024 0.240 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.543 -2.471 0.558 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.402 -2.723 1.810 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.188 -3.159 0.790 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.148 -2.634 -0.173 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.015 -1.159 0.071 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.759 -0.516 0.067 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.485 -1.061 -0.117 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.342 -0.062 -0.059 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.684 1.128 0.201 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.669 0.856 0.264 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.803 1.644 0.474 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.047 1.000 0.467 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.178 -0.381 0.263 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.654 0.827 -0.590 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.314 2.436 0.361 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.103 3.040 1.767 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.175 4.574 1.769 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.165 5.101 0.730 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.758 4.707 -0.692 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.943 3.412 -0.765 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.453 5.114 3.159 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.622 5.723 3.816 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.690 4.857 3.634 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.273 4.353 3.040 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.864 -0.541 -0.861 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.689 -1.171 -0.349 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.827 -0.186 -0.234 0.00 0.00 +0.078 C BRANCH 29 30 ATOM 30 C LIG 1 -3.280 -1.585 -0.700 0.00 0.00 -0.004 C ATOM 31 C LIG 1 -2.819 -1.889 -2.142 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -3.708 -2.896 -2.878 0.00 0.00 +0.018 C ATOM 33 C LIG 1 -4.372 -3.881 -1.916 0.00 0.00 +0.092 C ATOM 34 C LIG 1 -5.275 -3.144 -0.914 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -4.803 -1.722 -0.590 0.00 0.00 +0.005 C BRANCH 33 36 ATOM 36 C LIG 1 -5.141 -4.899 -2.655 0.00 0.00 +0.066 C ATOM 37 N LIG 1 -5.751 -5.697 -3.235 0.00 0.00 -0.196 NA ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7