REMARK Name = BDB033260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.358 0.809 1.738 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.780 2.086 1.282 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.257 2.029 1.079 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.166 0.587 0.792 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.606 0.399 0.262 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.056 0.430 -1.061 0.00 0.00 -0.311 N ATOM 7 C LIG 1 0.259 0.065 -0.606 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.178 -0.324 1.977 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.468 0.127 2.677 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.632 -0.051 -2.255 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.009 -0.083 -2.452 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -3.451 -0.588 -3.660 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -2.628 -0.997 -4.644 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -1.323 -0.897 -4.373 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -0.783 -0.446 -3.231 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.889 0.290 -1.470 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.711 1.351 -1.778 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.100 1.180 -1.713 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.958 2.227 -2.052 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.413 3.466 -2.365 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.228 4.484 -2.670 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.035 3.669 -2.371 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.176 2.609 -2.077 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.661 -0.159 -1.503 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.864 -0.674 -0.216 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -6.906 -0.781 -2.537 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.311 -2.081 -0.161 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -6.553 -3.003 0.800 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -7.511 -3.924 1.359 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -8.771 -3.700 0.713 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.759 -2.259 0.257 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -6.806 0.082 1.064 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -5.396 0.513 1.465 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -7.796 1.244 1.136 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 3.709 0.984 2.299 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 7.441 0.242 0.488 0.00 0.00 +0.102 C ATOM 37 C LIG 1 7.169 1.610 1.143 0.00 0.00 +0.180 C ATOM 38 O LIG 1 6.019 1.559 1.988 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.794 1.360 1.260 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.947 0.292 0.160 0.00 0.00 +0.034 C ATOM 41 C LIG 1 6.159 -0.598 0.410 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.968 0.409 -0.889 0.00 0.00 -0.183 NA ATOM 43 H LIG 1 7.407 0.976 -1.523 0.00 0.00 +0.148 HD BRANCH 42 44 ATOM 44 S LIG 1 9.611 0.727 -1.069 0.00 0.00 +0.076 S ATOM 45 O LIG 1 9.839 0.957 -2.479 0.00 0.00 -0.152 OA ATOM 46 O LIG 1 10.004 1.692 -0.066 0.00 0.00 -0.152 OA BRANCH 44 51 ATOM 47 C LIG 1 10.643 -4.081 0.689 0.00 0.00 +0.073 C ATOM 48 C LIG 1 10.893 -2.748 0.074 0.00 0.00 +0.077 A ATOM 49 S LIG 1 12.470 -2.338 -0.480 0.00 0.00 -0.079 S ATOM 50 C LIG 1 11.890 -0.809 -0.987 0.00 0.00 +0.095 A ATOM 51 C LIG 1 10.544 -0.702 -0.699 0.00 0.00 +0.201 A ATOM 52 N LIG 1 9.974 -1.821 -0.088 0.00 0.00 -0.225 NA ENDBRANCH 44 51 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 11