REMARK Name = BDB061660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.389 0.066 -2.505 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -1.370 -1.368 -2.836 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.905 -1.564 -3.720 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.149 -2.379 -1.946 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -0.554 -3.394 -2.325 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -1.716 -2.301 -0.518 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -3.091 -2.970 -0.487 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -4.087 -1.924 -0.513 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -5.307 -2.283 -0.967 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -5.638 -3.410 -1.300 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -6.252 -1.132 -0.897 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -5.912 0.221 -1.136 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -6.933 1.190 -1.035 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -8.244 0.837 -0.710 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.569 -0.496 -0.488 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.533 0.697 -1.535 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -4.126 0.225 -3.244 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -7.581 -1.474 -0.586 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -2.404 0.847 -3.351 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 0.085 1.905 -0.702 0.00 0.00 +0.131 C ATOM 21 N LIG 1 0.565 1.616 -2.045 0.00 0.00 -0.306 N ATOM 22 C LIG 1 0.019 0.612 -2.845 0.00 0.00 +0.236 C ATOM 23 O LIG 1 0.596 0.190 -3.854 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 1.961 1.952 -2.290 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 -0.725 -2.969 0.331 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -0.266 -3.757 -0.120 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.054 -2.189 1.168 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -0.296 -1.068 1.537 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.358 -2.864 1.635 0.00 0.00 +0.162 C ATOM 30 N LIG 1 2.309 -1.884 2.151 0.00 0.00 -0.283 N ATOM 31 C LIG 1 2.819 -0.902 1.306 0.00 0.00 +0.286 C ATOM 32 O LIG 1 2.544 -0.930 0.102 0.00 0.00 -0.266 OA ATOM 33 C LIG 1 2.695 -2.180 3.518 0.00 0.00 +0.109 C ATOM 34 C LIG 1 2.304 -3.639 3.700 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.072 -3.790 2.819 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 3.659 0.179 1.885 0.00 0.00 +0.237 A ATOM 37 N LIG 1 4.245 1.117 1.115 0.00 0.00 -0.140 NA ATOM 38 N LIG 1 4.874 1.911 2.009 0.00 0.00 -0.220 N ATOM 39 C LIG 1 4.646 1.438 3.275 0.00 0.00 +0.225 A ATOM 40 N LIG 1 3.892 0.365 3.236 0.00 0.00 -0.211 NA BRANCH 38 41 ATOM 41 C LIG 1 5.624 3.045 1.603 0.00 0.00 +0.067 A ATOM 42 C LIG 1 5.739 3.340 0.235 0.00 0.00 +0.028 A ATOM 43 C LIG 1 6.471 4.451 -0.185 0.00 0.00 +0.002 A ATOM 44 C LIG 1 7.087 5.276 0.753 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.975 4.991 2.113 0.00 0.00 +0.002 A ATOM 46 C LIG 1 6.247 3.878 2.543 0.00 0.00 +0.028 A ENDBRANCH 38 41 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 5