REMARK Name = BDB024939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.766 -0.576 -2.173 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.882 -1.002 -1.162 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.373 -1.953 -0.144 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.073 -1.215 1.002 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.274 -2.893 0.339 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.127 -2.109 0.933 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.683 -1.016 0.006 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.382 -0.477 0.162 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.423 -0.811 1.078 0.00 0.00 -0.228 NA ATOM 10 C LIG 1 -0.628 -0.044 0.840 0.00 0.00 +0.152 A ATOM 11 N LIG 1 -0.370 0.793 -0.237 0.00 0.00 -0.321 N ATOM 12 C LIG 1 0.923 0.527 -0.670 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.724 1.049 -1.685 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.023 0.533 -1.821 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.533 -0.489 -1.005 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.516 0.178 -3.109 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.244 1.770 -0.889 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.348 1.135 -1.752 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.759 1.287 -1.197 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.133 2.693 -0.722 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.928 3.629 -0.561 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.700 2.924 0.014 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.903 2.563 0.579 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.440 2.721 1.703 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.180 2.146 0.381 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.519 1.905 1.274 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.961 -0.724 -3.026 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.019 -1.115 -2.021 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.885 -0.090 1.678 0.00 0.00 +0.236 C ATOM 30 C LIG 1 -1.518 -0.003 3.162 0.00 0.00 +0.060 C BRANCH 29 31 ATOM 31 O LIG 1 -2.513 -1.350 1.399 0.00 0.00 -0.480 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.872 -1.432 1.495 0.00 0.00 +0.140 A ATOM 33 C LIG 1 -4.728 -0.552 2.147 0.00 0.00 +0.156 A ATOM 34 N LIG 1 -6.080 -0.657 2.144 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 -6.604 -1.732 1.500 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -5.841 -2.690 0.855 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.454 -2.528 0.854 0.00 0.00 +0.049 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7