REMARK Name = BDB025223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.868 0.296 -0.171 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.728 1.049 0.160 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.809 2.530 0.221 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.644 2.994 1.428 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.455 3.253 0.299 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.432 2.573 -0.580 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.282 1.165 -0.086 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.021 0.538 -0.004 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.214 1.047 -0.304 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.090 0.091 -0.084 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.442 -1.044 0.387 0.00 0.00 -0.309 N ATOM 12 C LIG 1 -0.915 -0.775 0.427 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -2.035 -1.526 0.791 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.286 -0.900 0.699 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.434 0.425 0.264 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.925 -0.923 -0.296 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.041 -2.308 0.809 0.00 0.00 +0.091 C ATOM 18 C LIG 1 1.970 -2.155 2.022 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.455 -3.512 2.541 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.836 -4.507 1.431 0.00 0.00 +0.098 C ATOM 21 C LIG 1 2.951 -3.850 0.054 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.687 -3.086 -0.354 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 1.853 -5.658 1.365 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.647 -5.594 1.539 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.441 -6.823 1.038 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 1.706 -7.472 1.013 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -8.144 0.371 -0.767 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.963 1.084 -0.398 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.432 0.119 -0.274 0.00 0.00 -0.285 N ATOM 30 H LIG 1 2.965 -0.734 -0.197 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.237 1.208 -0.678 0.00 0.00 +0.034 A ATOM 32 C LIG 1 2.774 2.517 -0.828 0.00 0.00 +0.027 A ATOM 33 C LIG 1 3.634 3.547 -1.230 0.00 0.00 +0.047 A ATOM 34 C LIG 1 4.979 3.296 -1.492 0.00 0.00 +0.120 A ATOM 35 C LIG 1 5.460 1.999 -1.346 0.00 0.00 +0.047 A ATOM 36 C LIG 1 4.597 0.970 -0.943 0.00 0.00 +0.027 A BRANCH 34 37 ATOM 37 O LIG 1 5.705 4.388 -1.876 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 7.080 4.176 -2.169 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7