REMARK Name = BDB025101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.861 1.635 -0.628 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.018 0.509 -0.586 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.726 -0.783 -0.649 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.463 -1.070 0.670 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.825 -1.948 -1.048 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.636 -2.028 -0.115 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.911 -0.714 -0.109 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.521 -0.689 0.152 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.685 -1.733 0.452 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.525 -1.222 0.558 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.488 0.154 0.424 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.815 0.502 0.105 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.431 1.708 -0.222 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.813 1.678 -0.464 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.587 0.509 -0.367 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.035 1.581 -0.994 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.566 1.122 0.616 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.478 1.255 -0.612 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.450 2.442 -0.492 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.805 2.803 0.957 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.753 1.585 1.869 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.349 0.981 1.938 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.947 3.674 -1.210 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.629 4.441 -1.870 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.640 3.926 -1.016 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.488 4.755 -1.520 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.199 3.909 -0.143 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.312 2.790 -0.159 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.681 -1.907 0.810 0.00 0.00 -0.271 N ATOM 30 C LIG 1 -1.468 -3.140 1.590 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.577 -2.227 -0.272 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -3.972 -2.341 -0.039 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -4.830 -2.653 -1.101 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -4.324 -2.845 -2.389 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -2.959 -2.728 -2.629 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.092 -2.422 -1.581 0.00 0.00 +0.027 A BRANCH 32 37 ATOM 37 O LIG 1 -4.392 -2.103 1.248 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -5.785 -2.178 1.511 0.00 0.00 +0.277 C ENDBRANCH 32 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7