REMARK Name = BDB033134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.414 0.462 0.471 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.607 -0.192 -0.785 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.169 0.250 -1.149 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.043 1.583 -1.895 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.428 2.030 -1.882 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.378 0.908 -1.787 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.902 -0.259 -2.525 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.653 -0.841 -1.847 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.018 0.374 0.389 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.479 -0.075 1.677 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.164 0.382 1.657 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.559 0.793 2.796 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.287 0.787 3.924 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.562 0.394 4.039 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.131 -0.027 2.895 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.127 -0.464 0.536 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.712 -1.947 -0.454 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.672 -1.731 0.470 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.166 -2.820 1.199 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.715 -4.093 1.027 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.741 -4.288 0.107 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.257 -5.511 -0.057 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.233 -3.233 -0.645 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.523 0.368 -0.718 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.243 -0.868 -1.323 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.341 -1.075 -2.528 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.807 0.514 0.008 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.023 0.416 -0.917 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.977 -0.463 1.175 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -5.754 2.745 -0.714 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.104 1.514 -1.534 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.747 1.297 -2.158 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.409 2.275 -1.143 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.369 1.806 0.214 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.073 0.579 0.432 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.493 0.594 -0.170 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.887 2.014 -0.579 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.857 2.615 -1.533 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.517 0.089 0.791 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.496 0.615 1.673 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 7.481 -1.578 1.144 0.00 0.00 +0.037 S ATOM 42 O LIG 1 7.021 -1.631 2.516 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 6.730 -2.216 0.083 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.146 -2.170 1.079 0.00 0.00 +0.199 C ATOM 45 C LIG 1 9.916 -1.803 -0.181 0.00 0.00 +0.190 C ATOM 46 O LIG 1 11.002 -1.251 0.608 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 10.180 -1.323 1.802 0.00 0.00 +0.190 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11