REMARK Name = BDB033133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.296 -1.609 0.839 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.102 -0.369 0.166 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.422 -0.538 0.375 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.245 -0.565 -0.917 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.673 0.851 -1.308 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.337 1.574 -0.227 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.397 0.889 1.057 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.996 0.415 1.442 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.085 -1.950 0.908 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.627 -1.535 1.577 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.340 -2.057 1.662 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.045 -3.033 2.553 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.036 -3.466 3.345 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.302 -3.032 3.337 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.570 -2.077 2.430 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.966 -0.614 0.623 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.513 1.145 0.192 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.553 0.563 1.034 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.164 1.240 2.199 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.749 2.469 2.517 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.701 3.026 1.665 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.245 4.210 1.973 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.086 2.381 0.498 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.943 -0.448 -1.060 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.897 0.491 -1.069 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.274 0.826 -2.074 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.304 -1.036 -2.370 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.160 -0.083 -3.211 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.963 -2.415 -2.287 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.076 0.122 0.114 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.791 -0.690 0.118 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 3.527 2.346 -0.592 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.916 1.654 -0.648 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.357 1.319 0.678 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.063 0.078 0.808 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.099 -0.121 -0.309 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.431 -0.055 -1.692 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.002 0.486 -1.628 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.121 0.968 -0.232 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.707 1.860 0.061 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.480 0.679 0.735 0.00 0.00 +0.033 S ATOM 42 O LIG 1 9.968 1.986 1.117 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.120 -0.308 1.728 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 10.799 -0.066 -0.257 0.00 0.00 +0.148 C ATOM 45 C LIG 1 10.405 -0.694 -1.565 0.00 0.00 +0.029 C ATOM 46 C LIG 1 11.073 0.656 -1.552 0.00 0.00 +0.029 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11