REMARK Name = BDB042017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 0.757 0.588 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -1.371 2.051 0.839 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.651 1.941 1.710 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.301 0.609 1.731 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.276 -0.360 2.212 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.803 -0.087 1.790 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.689 0.959 0.153 0.00 0.00 +0.120 C BRANCH 7 16 ATOM 8 N LIG 1 4.954 -0.352 -0.157 0.00 0.00 -0.282 N ATOM 9 C LIG 1 3.770 0.338 0.068 0.00 0.00 +0.248 C ATOM 10 O LIG 1 3.644 1.406 0.636 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 2.680 -0.462 -0.521 0.00 0.00 +0.046 A ATOM 12 C LIG 1 3.272 -1.554 -1.165 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.502 -2.478 -1.849 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.121 -2.281 -1.886 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.533 -1.179 -1.239 0.00 0.00 +0.005 A ATOM 16 C LIG 1 1.305 -0.249 -0.516 0.00 0.00 -0.021 A ATOM 17 C LIG 1 4.755 -1.511 -1.012 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.287 0.837 -0.570 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.091 0.732 -0.317 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.143 1.296 -1.131 0.00 0.00 -0.255 N ATOM 21 H LIG 1 8.508 1.715 -1.976 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.819 0.924 -1.200 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.173 1.121 -2.227 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 6.257 0.262 0.070 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.284 -0.730 0.607 0.00 0.00 +0.041 C ATOM 26 C LIG 1 8.585 0.000 0.905 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 16 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -3.840 0.215 0.393 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.578 -1.135 0.415 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.434 -2.022 -0.665 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -5.111 -3.237 -0.667 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -4.956 -4.074 -1.702 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.943 -3.598 0.385 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -6.104 -2.728 1.460 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -5.429 -1.504 1.474 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.762 1.273 -0.229 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -5.859 1.801 0.474 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -6.682 2.749 -0.124 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -7.720 3.247 0.562 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.444 3.191 -1.419 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.363 2.678 -2.132 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -4.528 1.724 -1.542 0.00 0.00 +0.006 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6