REMARK Name = BDB042107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.991 -1.256 -0.279 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -0.232 -1.823 0.305 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.277 -0.738 0.583 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.638 0.095 -0.672 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.458 -0.727 -1.697 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -3.890 -1.019 -1.232 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.595 0.222 -0.901 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.907 0.960 0.163 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.485 1.328 -0.275 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.314 0.581 -1.306 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.693 -0.549 -1.534 0.00 0.00 +0.085 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.992 -2.317 -0.483 0.00 0.00 +0.119 C BRANCH 12 19 ATOM 13 N LIG 1 7.375 0.525 -0.222 0.00 0.00 -0.282 N ATOM 14 C LIG 1 7.212 -0.164 -1.420 0.00 0.00 +0.248 C ATOM 15 O LIG 1 7.973 -0.228 -2.365 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 5.903 -0.824 -1.365 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.269 -0.423 -0.194 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.003 -0.893 0.109 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.378 -1.780 -0.789 0.00 0.00 -0.033 A ATOM 20 C LIG 1 4.048 -2.174 -1.972 0.00 0.00 +0.005 A ATOM 21 C LIG 1 5.324 -1.690 -2.270 0.00 0.00 +0.014 A ATOM 22 C LIG 1 6.130 0.541 0.548 0.00 0.00 +0.144 C BRANCH 13 29 ATOM 23 O LIG 1 10.487 -0.002 3.258 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 9.990 0.502 2.255 0.00 0.00 +0.219 C ATOM 25 N LIG 1 9.202 1.621 2.349 0.00 0.00 -0.255 N ATOM 26 H LIG 1 9.079 1.991 3.282 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 8.378 2.148 1.383 0.00 0.00 +0.240 C ATOM 28 O LIG 1 7.539 2.997 1.685 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 8.447 1.505 -0.012 0.00 0.00 +0.163 C ATOM 30 C LIG 1 9.854 0.925 -0.202 0.00 0.00 +0.041 C ATOM 31 C LIG 1 10.153 -0.100 0.881 0.00 0.00 +0.098 C ENDBRANCH 13 29 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 7 32 ATOM 32 C LIG 1 -6.053 0.017 -0.680 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -6.388 -0.694 0.641 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -6.579 -2.087 0.657 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.879 -2.755 1.846 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.993 -2.042 3.038 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.808 -0.662 3.042 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.508 0.008 1.854 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -6.909 1.269 -0.975 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.391 2.378 -1.668 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.191 3.484 -1.969 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.534 3.494 -1.604 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -9.081 2.393 -0.952 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.280 1.288 -0.650 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 7 32 TORSDOF 6