REMARK Name = BDB033194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.294 -1.061 1.370 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.494 -0.606 2.485 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.299 -0.541 1.508 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.025 -1.069 2.050 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.016 -1.270 0.892 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.756 -0.391 -0.257 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.270 0.923 0.152 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.106 0.824 0.826 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.120 -1.579 0.702 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.293 -2.126 0.458 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.456 -1.855 1.537 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.710 -2.363 2.765 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.780 -3.163 2.889 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.607 -3.537 1.906 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.333 -3.002 0.702 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.154 -1.663 -0.823 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.876 0.682 -0.466 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.047 -0.304 -1.026 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.065 0.077 -1.951 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.863 1.425 -2.253 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.650 2.391 -1.639 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.447 3.683 -1.924 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.655 2.036 -0.750 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.151 -0.245 -0.069 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.001 0.384 0.438 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.874 0.737 1.609 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.229 -0.508 0.913 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.044 0.749 1.234 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.158 -1.663 0.536 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.128 0.840 -2.100 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.419 -0.369 -1.511 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 2.875 -0.348 -1.214 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.082 0.584 -0.917 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.743 0.227 0.306 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.895 -0.597 0.121 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.004 0.224 -0.564 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.430 1.092 -1.698 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.047 0.611 -2.119 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.626 1.150 0.421 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.925 1.551 1.052 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.895 0.565 1.346 0.00 0.00 +0.097 S ATOM 42 O LIG 1 8.816 -0.875 1.371 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 8.903 1.358 2.550 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 10.187 1.019 0.412 0.00 0.00 -0.167 NA ATOM 45 C LIG 1 10.591 2.397 0.040 0.00 0.00 +0.112 C ATOM 46 C LIG 1 11.457 1.812 -1.091 0.00 0.00 +0.034 C ATOM 47 C LIG 1 10.603 0.540 -0.925 0.00 0.00 +0.112 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11