REMARK Name = BDB053881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.467 0.780 -1.995 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.120 -0.135 -1.168 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.940 -0.936 -1.630 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.822 -0.138 0.332 0.00 0.00 +0.137 C ATOM 5 C LIG 1 3.086 0.156 1.180 0.00 0.00 +0.152 C ATOM 6 C LIG 1 3.718 1.486 0.790 0.00 0.00 +0.000 A ATOM 7 C LIG 1 4.923 1.506 0.081 0.00 0.00 -0.030 A ATOM 8 C LIG 1 5.481 2.730 -0.326 0.00 0.00 +0.004 A ATOM 9 C LIG 1 4.849 3.934 -0.027 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.647 3.925 0.668 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.595 0.228 -0.322 0.00 0.00 +0.156 C ATOM 12 C LIG 1 5.184 -0.990 0.447 0.00 0.00 +0.312 C ATOM 13 O LIG 1 5.897 -1.992 0.482 0.00 0.00 -0.250 OA ATOM 14 C LIG 1 3.082 2.713 1.066 0.00 0.00 +0.008 A ATOM 15 O LIG 1 4.005 -0.976 1.093 0.00 0.00 -0.452 OA ATOM 16 C LIG 1 2.694 0.147 2.693 0.00 0.00 +0.069 C ATOM 17 C LIG 1 1.377 -0.591 2.966 0.00 0.00 +0.085 C ATOM 18 N LIG 1 1.241 -1.797 2.160 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 2.042 -2.408 2.346 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 1.223 -1.502 0.717 0.00 0.00 +0.098 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.833 0.823 -3.398 0.00 0.00 +0.077 C ATOM 22 C LIG 1 3.239 1.172 -3.824 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.120 2.120 -4.115 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.341 1.634 -1.592 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -2.491 -0.950 -1.567 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.245 -0.500 -0.472 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.857 0.637 0.234 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.700 1.320 -0.150 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -0.912 0.875 -1.223 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.335 -0.251 -1.941 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -2.893 -2.203 -2.308 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -2.131 -3.424 -1.784 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -2.503 -4.697 -2.541 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -4.302 -5.575 -1.259 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -3.901 -4.975 -2.484 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -3.500 1.177 1.313 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.707 0.536 1.739 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -5.262 1.290 2.948 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -5.844 2.525 2.518 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.332 3.285 3.616 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 12