REMARK Name = BDB025219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.731 0.631 -0.534 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.778 -0.123 0.172 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.181 -1.381 0.850 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.075 -1.097 2.071 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.018 -2.261 1.334 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.887 -2.254 0.331 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.422 -0.835 0.192 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.053 -0.509 0.098 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.034 -1.339 0.140 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.102 -0.585 0.002 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.728 0.748 -0.106 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.654 0.809 -0.062 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.574 1.857 -0.140 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.934 1.525 -0.055 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.377 0.204 0.103 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.521 1.660 -1.169 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.598 1.918 -0.216 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.489 2.119 1.018 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.272 3.433 0.947 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.847 3.745 -0.445 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.789 2.548 -1.397 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.381 1.964 -1.543 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.144 4.930 -1.076 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.958 5.199 -0.992 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.973 5.688 -1.818 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.400 6.398 -2.177 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.979 0.777 -1.218 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.977 0.066 -0.490 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.402 -0.966 -0.051 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.112 -0.292 -0.294 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.945 -2.261 0.109 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -4.324 -2.438 -0.120 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -4.945 -3.689 0.026 0.00 0.00 -0.049 A ATOM 34 C LIG 1 -6.409 -3.849 -0.262 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -4.170 -4.793 0.386 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -2.806 -4.639 0.619 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.203 -3.385 0.484 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6