REMARK Name = BDB054748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.126 0.221 -0.664 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.405 0.562 -0.231 0.00 0.00 +0.152 A ATOM 3 O LIG 1 2.715 1.462 0.769 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 4.090 1.399 0.973 0.00 0.00 +0.127 C ATOM 5 C LIG 1 4.774 0.578 -0.106 0.00 0.00 +0.117 C ATOM 6 C LIG 1 5.551 1.458 -1.087 0.00 0.00 +0.033 C ATOM 7 C LIG 1 5.667 -0.394 0.662 0.00 0.00 +0.169 C ATOM 8 O LIG 1 5.682 -1.612 0.463 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 6.577 0.197 1.723 0.00 0.00 +0.192 C ATOM 10 C LIG 1 6.070 1.486 2.330 0.00 0.00 +0.177 C ATOM 11 O LIG 1 6.749 2.163 3.098 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 4.667 1.879 2.077 0.00 0.00 +0.090 C ATOM 13 C LIG 1 3.562 -0.012 -0.770 0.00 0.00 +0.058 A ATOM 14 C LIG 1 3.461 -0.927 -1.793 0.00 0.00 +0.128 A ATOM 15 C LIG 1 2.199 -1.302 -2.255 0.00 0.00 +0.092 A ATOM 16 C LIG 1 1.027 -0.739 -1.700 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 -1.252 0.222 -0.089 0.00 0.00 -0.307 N ATOM 18 H LIG 1 -1.324 -0.571 -0.718 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.050 0.884 -0.017 0.00 0.00 +0.251 C ATOM 20 O LIG 1 0.063 1.963 0.555 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.476 0.825 0.383 0.00 0.00 +0.140 C BRANCH 21 23 ATOM 22 C LIG 1 -4.525 -0.092 -0.824 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -3.631 -0.152 0.277 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -3.784 -1.181 1.266 0.00 0.00 -0.013 A ATOM 25 C LIG 1 -4.849 -2.108 1.138 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.031 -3.121 2.095 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -4.171 -3.245 3.183 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.115 -2.358 3.325 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.721 -2.022 0.050 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -2.925 -1.345 2.381 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.558 -1.036 -0.918 0.00 0.00 +0.004 A BRANCH 22 32 ATOM 32 C LIG 1 -4.424 0.943 -1.924 0.00 0.00 +0.035 C BRANCH 32 33 ATOM 33 C LIG 1 -5.024 2.318 -1.592 0.00 0.00 +0.004 C BRANCH 33 35 ATOM 34 C LIG 1 -7.062 2.174 -0.063 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -6.553 2.346 -1.486 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 36 ATOM 36 C LIG 1 8.000 0.317 1.244 0.00 0.00 +0.148 C ATOM 37 O LIG 1 8.272 0.669 0.096 0.00 0.00 -0.296 OA ATOM 38 C LIG 1 9.091 0.017 2.240 0.00 0.00 +0.087 C ENDBRANCH 9 36 BRANCH 14 39 ATOM 39 O LIG 1 4.597 -1.420 -2.351 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 4.391 -2.214 -2.871 0.00 0.00 +0.292 HD ENDBRANCH 14 39 BRANCH 16 41 ATOM 41 O LIG 1 -0.236 -1.064 -2.135 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 -0.368 -2.022 -3.179 0.00 0.00 +0.277 C ENDBRANCH 16 41 TORSDOF 9