REMARK Name = BDB053379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.158 -0.851 -1.258 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.925 0.316 -1.346 0.00 0.00 +0.221 C ATOM 3 O LIG 1 1.468 1.359 -1.822 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.385 0.254 -0.874 0.00 0.00 +0.096 C ATOM 5 C LIG 1 3.895 1.666 -0.486 0.00 0.00 +0.035 C ATOM 6 C LIG 1 4.401 2.503 -1.682 0.00 0.00 +0.024 C ATOM 7 C LIG 1 4.624 1.697 -2.958 0.00 0.00 +0.081 C ATOM 8 N LIG 1 5.210 0.403 -2.640 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 5.516 -0.059 -3.497 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.240 -0.449 -1.947 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 4.906 1.571 0.652 0.00 0.00 -0.025 A ATOM 12 C LIG 1 6.239 1.216 0.461 0.00 0.00 +0.114 A ATOM 13 N LIG 1 7.149 1.096 1.457 0.00 0.00 -0.263 NA ATOM 14 C LIG 1 6.715 1.341 2.710 0.00 0.00 +0.111 A ATOM 15 C LIG 1 5.414 1.694 3.016 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.500 1.807 1.972 0.00 0.00 +0.007 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 17 ATOM 17 C LIG 1 1.663 -2.119 -0.776 0.00 0.00 +0.077 C ATOM 18 C LIG 1 0.838 -3.084 0.040 0.00 0.00 +0.024 C ATOM 19 C LIG 1 1.963 -2.343 0.685 0.00 0.00 +0.024 C ENDBRANCH 1 17 BRANCH 1 20 ATOM 20 C LIG 1 -0.176 -0.842 -1.870 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 -2.358 0.748 0.849 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -3.428 -0.154 0.881 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -3.458 -1.266 0.037 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -2.401 -1.481 -0.849 0.00 0.00 +0.050 A ATOM 25 C LIG 1 -1.305 -0.600 -0.891 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -1.305 0.519 -0.046 0.00 0.00 +0.009 A BRANCH 21 27 ATOM 27 C LIG 1 -2.349 1.960 1.748 0.00 0.00 +0.037 C BRANCH 27 28 ATOM 28 C LIG 1 -2.708 3.260 1.022 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 -4.169 3.331 0.573 0.00 0.00 +0.160 C BRANCH 29 31 ATOM 30 C LIG 1 -5.257 4.290 2.459 0.00 0.00 +0.193 C ATOM 31 O LIG 1 -5.083 3.135 1.651 0.00 0.00 -0.383 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 21 27 BRANCH 23 32 ATOM 32 O LIG 1 -4.567 -2.054 0.175 0.00 0.00 -0.490 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.670 -3.202 -0.669 0.00 0.00 +0.257 C BRANCH 33 34 ATOM 34 C LIG 1 -5.985 -3.928 -0.367 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 O LIG 1 -6.041 -4.494 0.946 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -5.248 -5.661 1.101 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 13