REMARK Name = BDB011902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -0.818 -1.015 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.044 -1.416 -1.248 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.672 -1.149 -2.516 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.720 -2.233 -2.536 0.00 0.00 -0.014 A ATOM 5 C LIG 1 1.655 -2.998 -1.365 0.00 0.00 -0.025 A ATOM 6 C LIG 1 2.529 -4.051 -1.148 0.00 0.00 +0.005 A ATOM 7 C LIG 1 3.479 -4.335 -2.131 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.543 -3.571 -3.308 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.659 -2.511 -3.518 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.555 -2.510 -0.483 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -1.693 0.045 -1.785 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.323 0.257 -2.598 0.00 0.00 +0.242 C ATOM 13 N LIG 1 1.573 0.822 -1.361 0.00 0.00 -0.281 N ATOM 14 H LIG 1 1.286 0.284 -0.548 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 1.677 0.723 -3.682 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 2.205 2.043 -1.055 0.00 0.00 +0.076 A ATOM 17 C LIG 1 2.425 2.321 0.310 0.00 0.00 +0.141 A ATOM 18 C LIG 1 3.039 3.517 0.691 0.00 0.00 +0.047 A ATOM 19 C LIG 1 3.450 4.430 -0.282 0.00 0.00 +0.004 A ATOM 20 C LIG 1 3.243 4.152 -1.631 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.622 2.963 -2.018 0.00 0.00 +0.027 A BRANCH 17 22 ATOM 22 O LIG 1 1.979 1.364 1.192 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 2.618 1.340 2.464 0.00 0.00 +0.277 C ENDBRANCH 17 22 ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -2.034 -1.192 0.272 0.00 0.00 +0.162 C BRANCH 24 26 ATOM 25 C LIG 1 -1.382 0.460 2.010 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -2.228 0.053 1.000 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.732 0.813 0.543 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.536 -0.279 2.508 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -1.550 1.951 2.393 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -1.074 2.227 3.816 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -3.934 1.941 3.034 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -2.924 2.439 2.104 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -2.917 3.459 2.153 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -3.381 -1.902 0.001 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.165 -3.293 -0.601 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -4.362 -1.109 -0.869 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 8