REMARK Name = BDB022931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.900 -0.508 -2.936 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.706 -0.082 -2.081 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.751 -0.681 -0.722 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.333 -0.118 0.411 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -0.936 -0.451 1.536 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.247 -1.740 -0.466 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.638 -1.258 -0.809 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.785 -0.577 -2.000 0.00 0.00 -0.005 A ATOM 9 C LIG 1 3.063 -0.182 -2.301 0.00 0.00 +0.120 A ATOM 10 N LIG 1 4.113 -0.414 -1.492 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.876 -1.083 -0.353 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.667 -1.524 0.018 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.596 -0.400 -2.883 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -2.546 0.823 0.369 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.860 0.047 0.096 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.948 0.976 -0.513 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.901 2.324 0.064 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.050 3.132 -0.331 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.635 3.026 -0.184 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.458 2.086 -0.481 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.341 -0.699 1.341 0.00 0.00 -0.040 A ATOM 22 C LIG 1 -4.974 -0.038 2.405 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -5.385 -0.746 3.533 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -5.995 -0.079 4.525 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -5.170 -2.117 3.627 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -5.681 -2.997 5.015 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -4.534 -2.789 2.585 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.120 -2.083 1.451 0.00 0.00 +0.005 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 29 ATOM 29 N LIG 1 4.903 -1.367 0.538 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.415 -1.589 1.402 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 5.940 -0.344 0.652 0.00 0.00 +0.077 C ATOM 32 C LIG 1 7.070 -0.607 -0.343 0.00 0.00 +0.050 C ATOM 33 C LIG 1 8.150 0.462 -0.207 0.00 0.00 +0.161 C ATOM 34 O LIG 1 8.210 1.043 1.097 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 7.963 0.093 2.126 0.00 0.00 +0.161 C ATOM 36 C LIG 1 6.509 -0.363 2.082 0.00 0.00 +0.050 C ENDBRANCH 29 31 ENDBRANCH 11 29 TORSDOF 4