REMARK Name = BDB042885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.440 1.417 0.995 0.00 0.00 +0.261 A ATOM 2 C LIG 1 2.445 1.661 0.031 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.456 2.933 -0.544 0.00 0.00 +0.050 A ATOM 4 C LIG 1 3.379 3.867 -0.110 0.00 0.00 +0.137 A ATOM 5 N LIG 1 4.271 3.615 0.864 0.00 0.00 -0.154 NA ATOM 6 N LIG 1 4.299 2.377 1.422 0.00 0.00 -0.109 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.482 0.712 -0.307 0.00 0.00 -0.325 N ATOM 8 C LIG 1 0.298 0.658 0.565 0.00 0.00 +0.114 C ATOM 9 C LIG 1 -0.751 -0.075 -0.273 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.607 -1.148 0.445 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.766 -0.691 -0.375 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.114 0.650 -0.443 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.048 -0.500 -1.568 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.064 0.538 -1.697 0.00 0.00 +0.106 C BRANCH 11 15 ATOM 15 C LIG 1 -4.027 -0.661 0.414 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.441 -2.131 0.766 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -4.972 -2.934 -0.423 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.399 -2.227 1.959 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.063 0.135 -0.431 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -6.439 0.329 0.212 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -7.266 1.374 -0.553 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -8.565 1.656 0.083 0.00 0.00 -0.308 NA ATOM 23 C LIG 1 -9.186 2.823 -0.553 0.00 0.00 +0.104 C ATOM 24 C LIG 1 -9.478 0.513 0.005 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 3.610 0.214 1.649 0.00 0.00 -0.435 OA BRANCH 25 27 ATOM 26 C LIG 1 4.261 -1.237 -0.246 0.00 0.00 +0.082 A ATOM 27 C LIG 1 3.545 -0.954 0.925 0.00 0.00 +0.143 A ATOM 28 C LIG 1 2.723 -1.946 1.480 0.00 0.00 +0.050 A ATOM 29 C LIG 1 2.556 -3.170 0.833 0.00 0.00 +0.042 A ATOM 30 C LIG 1 3.227 -3.409 -0.360 0.00 0.00 +0.124 A ATOM 31 F LIG 1 3.057 -4.580 -0.987 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.080 -2.460 -0.905 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 6.542 -0.270 -0.393 0.00 0.00 -0.295 N ATOM 34 C LIG 1 5.222 -0.310 -0.869 0.00 0.00 +0.250 C ATOM 35 O LIG 1 4.826 0.312 -1.855 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.467 0.651 -1.093 0.00 0.00 +0.070 C ATOM 37 C LIG 1 8.942 0.249 -1.030 0.00 0.00 +0.028 C ATOM 38 C LIG 1 7.283 2.100 -0.637 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 7.149 -0.141 2.036 0.00 0.00 +0.024 C ATOM 40 C LIG 1 6.996 -1.008 0.798 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12