REMARK Name = BDB055957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.959 0.713 -0.940 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.789 1.329 -0.461 0.00 0.00 -0.227 N ATOM 3 C LIG 1 0.136 0.764 0.394 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.702 -0.443 -0.002 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.067 -0.729 -1.390 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.557 -0.398 -1.631 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.460 -1.084 -0.673 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 3.037 -0.792 0.720 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.554 -1.145 0.953 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.399 1.256 1.492 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.790 2.721 -0.979 0.00 0.00 +0.096 C ATOM 12 C LIG 1 0.026 2.672 -2.313 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -2.367 2.878 -1.283 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -2.651 3.681 -2.577 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -2.796 1.471 -1.586 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -0.088 3.840 -0.166 0.00 0.00 -0.021 A ATOM 17 C LIG 1 1.248 3.699 0.272 0.00 0.00 +0.007 A ATOM 18 C LIG 1 1.922 4.716 0.958 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.286 5.925 1.197 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 2.109 7.181 2.034 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.008 6.125 0.738 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.676 5.102 0.051 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -3.269 3.347 -0.093 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -4.459 4.075 -0.301 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -5.268 4.484 0.767 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.914 4.162 2.070 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -5.905 4.666 3.382 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.763 3.426 2.312 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.959 3.015 1.242 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -2.369 -1.331 0.475 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -2.224 -0.729 -0.779 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.370 -1.482 -1.948 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -2.599 -2.857 -1.875 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -2.706 -3.506 -0.636 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -2.598 -2.713 0.531 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -2.951 -5.023 -0.515 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -3.024 -5.755 -1.874 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -1.802 -5.671 0.288 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -4.288 -5.277 0.213 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -2.308 -0.509 1.569 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -2.101 -0.022 3.894 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.272 -1.117 2.857 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 4.858 -0.682 -0.924 0.00 0.00 +0.101 C BRANCH 43 44 ATOM 44 C LIG 1 5.899 -1.570 -0.215 0.00 0.00 +0.121 C BRANCH 44 45 ATOM 45 N LIG 1 7.250 -1.098 -0.548 0.00 0.00 -0.194 NA ATOM 46 H LIG 1 7.550 -0.195 -0.182 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 8.489 -2.202 -0.753 0.00 0.00 +0.027 S ATOM 48 O LIG 1 8.046 -3.210 -1.688 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 9.682 -1.417 -0.979 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 8.616 -2.941 0.864 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 10