REMARK Name = BDB033306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.456 -2.627 0.752 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.434 -3.576 0.392 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.631 -2.412 -0.232 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.102 -2.659 -1.650 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.393 -2.959 -1.593 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.158 -1.791 -1.122 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.454 -1.020 -0.082 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.448 -1.851 0.712 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.982 -1.661 -0.209 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.745 -1.299 2.353 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.826 -2.310 2.082 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.285 -3.037 3.085 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.625 -2.708 4.341 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.461 -1.726 4.702 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.000 -1.034 3.683 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.368 -0.528 1.410 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.627 -0.462 -0.602 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.310 -1.125 0.595 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.997 -2.303 0.917 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.949 -2.821 0.034 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.221 -2.162 -1.161 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.127 -2.675 -2.003 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.569 -0.983 -1.492 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.514 2.008 -0.686 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -4.923 0.776 -0.983 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -3.854 0.650 -1.573 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -3.921 3.771 0.000 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -4.806 3.228 -1.123 0.00 0.00 +0.071 C ATOM 29 C LIG 1 -5.735 4.314 -1.669 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.718 2.140 0.153 0.00 0.00 +0.227 C BRANCH 30 31 ATOM 31 C LIG 1 -7.967 2.083 -0.628 0.00 0.00 +0.082 C ATOM 32 N LIG 1 -8.955 2.033 -1.237 0.00 0.00 -0.195 NA ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.519 -2.195 -0.725 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.545 -1.039 -0.697 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.821 -1.569 -0.320 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.767 -0.538 0.000 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.708 0.689 -0.933 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.041 0.323 -2.259 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.679 -0.350 -2.063 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 5.926 1.788 -0.281 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.079 2.042 -0.790 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 6.760 3.201 0.066 0.00 0.00 +0.097 S ATOM 43 O LIG 1 5.822 4.114 0.670 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 7.511 3.555 -1.113 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 7.818 2.633 1.255 0.00 0.00 -0.173 NA ATOM 46 C LIG 1 8.996 3.505 1.460 0.00 0.00 +0.132 C ATOM 47 C LIG 1 7.170 2.300 2.545 0.00 0.00 +0.132 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12