REMARK Name = BDB033375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.356 1.911 -0.153 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -2.404 2.138 0.741 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -2.532 3.434 1.209 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -1.694 4.437 0.882 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -0.722 4.114 0.022 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -0.513 2.904 -0.517 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 3.242 -1.395 -0.820 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.204 -1.995 -1.675 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.818 -2.072 -1.028 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.434 -0.687 -0.508 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.012 -0.586 0.028 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.166 0.628 -0.733 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.066 0.289 -1.600 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.505 -0.087 0.425 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.742 -0.985 0.493 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.995 -0.354 -1.547 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 8.163 0.245 -1.110 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.247 -0.986 -1.192 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.108 -0.787 -0.358 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.226 0.252 -0.820 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.932 1.281 -1.724 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.357 1.547 -1.255 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.816 0.281 0.213 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.234 0.096 1.032 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.457 0.079 0.383 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.761 0.346 1.771 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 11.102 0.811 -0.684 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.041 -2.544 1.135 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.691 -1.669 0.082 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.280 1.122 1.035 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.839 1.115 2.290 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.202 1.393 2.454 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.781 1.379 3.724 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.994 1.035 4.816 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.540 1.003 6.037 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.645 0.720 4.663 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.062 0.757 3.396 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.023 1.819 1.310 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.353 0.877 0.324 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -6.347 3.003 1.299 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.089 -0.589 0.485 0.00 0.00 +0.078 C ATOM 42 C LIG 1 -7.222 -1.574 0.070 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -6.148 -2.389 -0.600 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -6.428 -3.129 -1.866 0.00 0.00 +0.169 C ATOM 45 O LIG 1 -5.915 -4.359 -1.278 0.00 0.00 -0.379 OA ATOM 46 C LIG 1 -5.725 -3.693 0.005 0.00 0.00 +0.169 C ATOM 47 C LIG 1 -5.179 -1.235 -0.598 0.00 0.00 +0.034 C ENDBRANCH 39 41 BRANCH 39 48 ATOM 48 C LIG 1 -6.994 1.364 -0.919 0.00 0.00 +0.070 C ATOM 49 C LIG 1 -8.404 1.903 -0.676 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -6.122 2.375 -1.669 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11