REMARK Name = BDB012134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 -2.672 -0.856 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -2.131 -1.715 -1.376 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -3.545 -1.955 -1.813 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -1.512 -0.400 -1.428 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.179 -0.431 -1.032 0.00 0.00 +0.007 A ATOM 6 S LIG 1 0.274 -1.999 -0.525 0.00 0.00 -0.077 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.844 0.700 -1.030 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.078 0.400 -1.906 0.00 0.00 +0.028 C ATOM 9 C LIG 1 3.329 0.097 -1.088 0.00 0.00 +0.111 C ATOM 10 N LIG 1 3.622 1.150 -0.117 0.00 0.00 -0.267 N ATOM 11 C LIG 1 4.895 1.377 0.380 0.00 0.00 +0.403 C ATOM 12 O LIG 1 5.161 2.262 1.183 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 2.509 1.937 0.399 0.00 0.00 +0.111 C ATOM 14 C LIG 1 1.218 1.129 0.400 0.00 0.00 +0.028 C BRANCH 11 15 ATOM 15 O LIG 1 5.801 0.497 -0.120 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 7.194 0.548 0.279 0.00 0.00 +0.107 C ATOM 17 C LIG 1 7.848 1.867 -0.144 0.00 0.00 +0.055 C ATOM 18 C LIG 1 7.861 -0.599 -0.497 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.356 0.280 1.779 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 4 20 ATOM 20 C LIG 1 -2.195 0.815 -1.880 0.00 0.00 +0.245 C ATOM 21 N LIG 1 -2.220 1.816 -0.936 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -1.657 1.684 -0.107 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -2.709 0.916 -2.987 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.563 3.163 -1.321 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 -2.667 4.020 -0.096 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -1.360 4.548 0.417 0.00 0.00 +0.254 A ATOM 27 O LIG 1 -0.286 4.219 -0.078 0.00 0.00 -0.268 OA ATOM 28 N LIG 1 -1.420 5.401 1.490 0.00 0.00 -0.326 N ATOM 29 H LIG 1 -0.528 5.750 1.819 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -2.579 5.768 2.126 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -2.454 6.700 3.291 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -3.748 5.279 1.684 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -3.804 4.381 0.539 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -5.186 3.918 0.168 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 4 20 BRANCH 1 35 ATOM 35 N LIG 1 -1.485 -4.003 -0.581 0.00 0.00 -0.321 N BRANCH 35 36 ATOM 36 C LIG 1 -2.653 -4.421 0.241 0.00 0.00 +0.078 C ATOM 37 C LIG 1 -2.462 -5.850 0.791 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -3.286 -6.112 2.047 0.00 0.00 +0.161 C ATOM 39 O LIG 1 -4.453 -5.302 2.047 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -4.140 -3.918 2.209 0.00 0.00 +0.161 C ATOM 41 C LIG 1 -2.891 -3.491 1.441 0.00 0.00 +0.050 C ENDBRANCH 35 36 BRANCH 35 43 ATOM 42 C LIG 1 -1.905 -5.154 -2.761 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -0.958 -4.949 -1.589 0.00 0.00 +0.102 C ENDBRANCH 35 43 ENDBRANCH 1 35 TORSDOF 9