REMARK Name = BDB002787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.360 0.673 -1.715 0.00 0.00 +0.106 A ATOM 2 C LIG 1 -1.250 1.096 -0.982 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -1.067 2.469 -0.684 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.021 3.403 -1.129 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -1.932 4.717 -0.869 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 -0.895 5.199 -0.129 0.00 0.00 +0.091 A ATOM 7 C LIG 1 0.092 4.354 0.353 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.108 2.951 -1.869 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.011 2.995 0.057 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -3.289 1.599 -2.174 0.00 0.00 +0.030 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.876 6.660 0.122 0.00 0.00 +0.089 A ATOM 12 N LIG 1 0.206 7.150 0.789 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 0.252 8.479 1.034 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -0.731 9.370 0.646 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.831 8.869 -0.036 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.906 7.503 -0.301 0.00 0.00 +0.030 A ENDBRANCH 6 11 BRANCH 9 17 ATOM 17 C LIG 1 1.095 2.140 0.581 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.859 1.508 -0.373 0.00 0.00 -0.310 N ATOM 19 H LIG 1 1.657 1.647 -1.356 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 1.268 2.046 1.788 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 2.924 0.592 -0.005 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 C LIG 1 2.383 -0.805 0.369 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 3.369 -1.834 0.743 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 4.070 -1.490 1.980 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 4.301 -2.139 -0.353 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 5.052 -3.439 -0.157 0.00 0.00 -0.033 A ATOM 27 C LIG 1 4.355 -4.649 -0.022 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.044 -5.851 0.144 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.437 -5.858 0.175 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.142 -4.663 0.040 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.454 -3.459 -0.126 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 9 17 BRANCH 1 32 ATOM 32 S LIG 1 -2.551 -1.045 -2.126 0.00 0.00 +0.061 S ATOM 33 O LIG 1 -3.193 -1.102 -3.422 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -1.281 -1.701 -1.894 0.00 0.00 -0.153 OA BRANCH 32 39 ATOM 35 C LIG 1 -5.301 -4.462 1.586 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.032 -3.749 1.118 0.00 0.00 -0.012 C ATOM 37 C LIG 1 -3.740 -4.026 -0.365 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -4.276 -2.920 -1.267 0.00 0.00 +0.110 C ATOM 39 N LIG 1 -3.656 -1.599 -0.948 0.00 0.00 -0.177 NA ATOM 40 C LIG 1 -3.217 -1.452 0.470 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -4.132 -2.243 1.398 0.00 0.00 +0.020 C ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 9