REMARK Name = BDB033226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.648 -0.786 -1.402 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.477 -0.037 -1.777 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.944 -0.295 -0.347 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.522 -0.711 -0.260 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.421 0.521 -0.411 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.112 1.517 0.625 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.290 1.962 0.522 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.256 0.789 0.689 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.949 -1.470 -0.345 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.516 -2.282 -1.925 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.514 -1.403 -2.338 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.345 -1.089 -3.643 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.149 -1.697 -4.528 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.102 -2.592 -4.244 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.271 -2.856 -2.933 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.664 -2.550 -0.586 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.017 -2.103 -0.084 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.894 -2.944 -0.121 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.963 -4.223 0.441 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.164 -4.679 0.986 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.283 -3.853 0.975 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.432 -4.299 1.498 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.226 -2.572 0.442 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.191 0.252 -0.129 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.017 -0.747 -0.661 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.781 -0.568 -1.607 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.950 2.391 -0.673 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.228 1.565 -0.816 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.452 2.393 -0.415 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -5.542 0.137 1.197 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -6.351 0.706 2.360 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.930 0.130 3.517 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -6.112 2.035 2.490 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.006 2.690 0.566 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.501 2.424 0.870 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.166 3.689 0.945 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.592 3.586 1.024 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.105 2.436 1.915 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.017 1.994 2.886 0.00 0.00 +0.025 C ATOM 40 C LIG 1 3.700 1.657 2.186 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.561 1.312 1.048 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 5.815 0.862 0.519 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 7.473 0.105 1.770 0.00 0.00 +0.097 S ATOM 44 O LIG 1 6.541 -0.942 2.107 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.368 0.694 2.734 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.365 -0.364 0.408 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 9.320 0.666 -0.070 0.00 0.00 +0.133 C BRANCH 46 48 ATOM 48 C LIG 1 8.901 -1.764 0.452 0.00 0.00 +0.074 C ATOM 49 C LIG 1 9.206 -2.266 -0.961 0.00 0.00 +0.025 C ATOM 50 C LIG 1 10.114 -1.909 1.364 0.00 0.00 +0.025 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 13