REMARK Name = BDB004093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 2.649 -0.450 0.00 0.00 +0.122 A ATOM 2 C LIG 1 0.279 1.435 -0.091 0.00 0.00 +0.063 A ATOM 3 C LIG 1 -1.069 1.226 -0.438 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.820 2.188 -1.109 0.00 0.00 +0.081 A ATOM 5 N LIG 1 -3.125 1.831 -1.390 0.00 0.00 -0.225 NA ATOM 6 C LIG 1 -3.390 0.626 -0.935 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -1.210 3.413 -1.439 0.00 0.00 +0.032 A ATOM 8 S LIG 1 -2.062 -0.148 -0.148 0.00 0.00 -0.052 S ATOM 9 C LIG 1 0.129 3.633 -1.098 0.00 0.00 +0.048 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -4.591 0.011 -1.089 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -5.250 -0.805 -0.108 0.00 0.00 +0.125 C ATOM 12 C LIG 1 -6.551 -0.535 -0.892 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -7.853 -0.311 -0.086 0.00 0.00 +0.232 C ATOM 14 O LIG 1 -8.019 0.442 0.866 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -8.830 -1.097 -0.634 0.00 0.00 -0.230 N ATOM 16 C LIG 1 -8.403 -1.812 -1.729 0.00 0.00 +0.224 C ATOM 17 O LIG 1 -9.082 -2.563 -2.413 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -6.930 -1.564 -1.952 0.00 0.00 +0.115 C ATOM 19 C LIG 1 -5.805 0.716 -1.401 0.00 0.00 +0.125 C BRANCH 15 20 ATOM 20 C LIG 1 -10.232 -1.068 -0.225 0.00 0.00 +0.170 C ATOM 21 C LIG 1 -10.829 0.286 -0.614 0.00 0.00 +0.240 C ATOM 22 O LIG 1 -10.518 0.889 -1.639 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 -11.775 0.790 0.238 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -12.213 1.648 -0.074 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -11.674 0.723 1.601 0.00 0.00 +0.219 C ATOM 26 O LIG 1 -12.269 1.526 2.312 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 -10.726 -0.305 2.169 0.00 0.00 +0.098 C ATOM 28 C LIG 1 -10.496 -1.474 1.226 0.00 0.00 +0.041 C ENDBRANCH 15 20 ENDBRANCH 6 10 BRANCH 1 29 ATOM 29 O LIG 1 2.167 2.995 -0.172 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 3.127 1.937 -0.124 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 C LIG 1 3.514 1.651 1.325 0.00 0.00 +0.041 C BRANCH 31 32 ATOM 32 C LIG 1 4.462 0.460 1.476 0.00 0.00 +0.005 C BRANCH 32 33 ATOM 33 C LIG 1 5.840 0.702 0.859 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 6.761 -0.496 1.069 0.00 0.00 +0.107 C BRANCH 34 36 ATOM 35 C LIG 1 9.103 -1.116 0.705 0.00 0.00 +0.401 C ATOM 36 N LIG 1 8.060 -0.268 0.483 0.00 0.00 -0.281 N ATOM 37 H LIG 1 8.159 0.307 -0.342 0.00 0.00 +0.152 HD ATOM 38 O LIG 1 9.099 -2.040 1.502 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 O LIG 1 10.119 -0.770 -0.119 0.00 0.00 -0.445 OA BRANCH 39 41 ATOM 40 C LIG 1 12.242 -0.814 -1.159 0.00 0.00 +0.055 C ATOM 41 C LIG 1 11.363 -1.517 -0.115 0.00 0.00 +0.107 C ATOM 42 C LIG 1 12.061 -1.436 1.247 0.00 0.00 +0.055 C ATOM 43 C LIG 1 11.141 -2.966 -0.559 0.00 0.00 +0.055 C ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11