REMARK Name = BDB004071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.125 0.318 0.034 0.00 0.00 +0.134 A ATOM 2 C LIG 1 0.018 0.582 -0.800 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.226 0.161 -0.310 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.368 0.394 -1.072 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.313 1.030 -2.311 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -1.079 1.439 -2.805 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -1.364 -0.459 0.865 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -0.246 -0.676 1.565 0.00 0.00 +0.223 A ATOM 9 C LIG 1 0.080 1.217 -2.064 0.00 0.00 +0.017 A ATOM 10 N LIG 1 0.990 -0.320 1.210 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.413 0.756 -0.380 0.00 0.00 -0.299 N ATOM 12 H LIG 1 2.365 1.748 -0.589 0.00 0.00 +0.154 HD BRANCH 11 17 ATOM 13 C LIG 1 7.522 -0.866 1.593 0.00 0.00 +0.074 A ATOM 14 C LIG 1 6.297 -0.303 1.049 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.218 -1.181 1.184 0.00 0.00 +0.022 A ATOM 16 C LIG 1 3.922 -0.850 0.729 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.675 0.399 0.149 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.751 1.269 -0.027 0.00 0.00 +0.024 A ATOM 19 S LIG 1 5.690 -2.651 1.940 0.00 0.00 -0.096 S ATOM 20 C LIG 1 6.038 0.941 0.421 0.00 0.00 +0.011 A ATOM 21 C LIG 1 7.301 -2.133 2.102 0.00 0.00 +0.061 A BRANCH 13 22 ATOM 22 C LIG 1 8.832 -0.210 1.614 0.00 0.00 +0.340 C ATOM 23 O LIG 1 9.039 0.909 1.162 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 9.798 -0.988 2.190 0.00 0.00 -0.461 OA BRANCH 24 26 ATOM 25 C LIG 1 11.866 -0.697 0.965 0.00 0.00 +0.048 C ATOM 26 C LIG 1 11.113 -0.415 2.251 0.00 0.00 +0.229 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 13 22 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 O LIG 1 -3.371 1.314 -3.128 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.683 0.896 -2.738 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 C LIG 1 -5.344 1.960 -1.862 0.00 0.00 +0.056 C BRANCH 29 30 ATOM 30 C LIG 1 -6.815 1.650 -1.569 0.00 0.00 +0.087 C BRANCH 30 31 ATOM 31 N LIG 1 -7.020 0.389 -0.844 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 -8.431 -0.002 -0.838 0.00 0.00 +0.084 C ATOM 33 C LIG 1 -8.580 -1.444 -0.338 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -7.630 -1.786 0.811 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -7.146 -0.526 1.510 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -6.469 0.436 0.524 0.00 0.00 +0.084 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 10