REMARK Name = BDB033196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.549 1.322 -0.716 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.370 1.951 -1.290 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.519 0.913 -0.529 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.199 -0.374 -1.295 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.960 -0.128 -2.262 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.148 0.369 -1.550 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.856 1.633 -0.858 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.732 1.451 0.163 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.747 0.827 0.394 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.976 1.625 -0.695 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.698 2.103 -0.415 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.505 3.336 0.115 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.595 4.074 0.365 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.861 3.725 0.110 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.013 2.499 -0.424 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.330 0.452 -1.306 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.800 -1.302 0.327 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.704 -0.714 -0.943 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.054 -1.404 -1.974 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.442 -2.631 -1.720 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.486 -3.167 -0.438 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.889 -4.340 -0.194 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.150 -2.514 0.591 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.791 -0.907 1.778 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.457 -0.639 1.458 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.740 0.110 2.122 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.764 -1.752 1.045 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.013 -1.321 -0.397 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.462 -3.244 1.151 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.936 1.096 2.675 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.301 -0.248 2.986 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.292 0.502 -2.478 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.671 0.471 -1.772 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.901 -0.830 -1.220 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.031 -0.857 -0.341 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.273 -0.150 -0.917 0.00 0.00 +0.102 C ATOM 37 C LIG 1 7.119 0.098 -2.417 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.796 0.782 -2.772 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.478 1.145 -0.219 0.00 0.00 -0.183 NA ATOM 40 H LIG 1 7.011 1.962 -0.605 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.035 1.504 0.307 0.00 0.00 +0.076 S ATOM 42 O LIG 1 9.959 1.207 -0.765 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 8.985 2.807 0.931 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 9.486 0.414 1.593 0.00 0.00 +0.201 A ATOM 45 N LIG 1 8.665 -0.647 1.982 0.00 0.00 -0.225 NA ATOM 46 C LIG 1 9.244 -1.312 2.959 0.00 0.00 +0.077 A ATOM 47 C LIG 1 8.648 -2.497 3.634 0.00 0.00 +0.073 C ATOM 48 S LIG 1 10.783 -0.721 3.452 0.00 0.00 -0.079 S ATOM 49 C LIG 1 10.678 0.521 2.277 0.00 0.00 +0.095 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11