REMARK Name = BDB058983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.090 -0.895 -2.248 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.923 -0.165 -2.457 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.751 0.577 -3.419 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.165 -0.319 -1.445 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.259 0.556 -1.505 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.312 0.449 -0.590 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.268 -0.584 0.359 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.184 -1.480 0.435 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.109 -1.330 -0.467 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.078 -2.261 -0.463 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.323 -1.538 -0.963 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.213 -2.534 1.464 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -1.711 -3.832 1.202 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -2.252 -4.212 -0.151 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -1.700 -4.792 2.227 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -1.217 -4.466 3.489 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -1.217 -5.395 4.454 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.738 -3.195 3.764 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -0.737 -2.232 2.756 0.00 0.00 +0.011 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 3.236 -0.663 -3.122 0.00 0.00 +0.143 C BRANCH 20 27 ATOM 21 C LIG 1 4.441 4.103 -2.016 0.00 0.00 +0.045 C ATOM 22 C LIG 1 4.808 2.646 -2.000 0.00 0.00 -0.032 A ATOM 23 C LIG 1 6.015 2.190 -1.452 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 7.165 3.279 -0.761 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 6.324 0.827 -1.450 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.431 -0.098 -1.993 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.219 0.332 -2.547 0.00 0.00 -0.030 A ATOM 28 C LIG 1 3.919 1.704 -2.544 0.00 0.00 +0.010 A ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 C LIG 1 -3.490 1.396 -0.676 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -3.942 1.843 0.626 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -3.236 2.704 1.478 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -2.059 3.201 1.353 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -1.636 2.851 0.493 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -4.118 2.932 2.538 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.841 3.861 3.604 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -5.319 2.281 2.307 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -5.213 1.617 1.148 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 5