REMARK Name = BDB011838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.180 1.152 0.689 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.361 0.899 -0.575 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.363 1.728 -1.493 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.413 -0.261 -0.594 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.255 -1.335 0.348 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.014 -1.733 0.837 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.103 -2.795 1.757 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.034 -3.485 2.169 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.275 -3.130 1.660 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -2.221 -1.137 0.352 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -3.391 -1.875 0.104 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -4.523 -1.411 0.236 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.382 -2.071 0.756 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.426 0.281 0.645 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.278 -3.263 -0.427 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.201 -4.223 0.006 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -4.133 -5.531 -0.481 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -3.153 -5.881 -1.416 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -2.248 -4.915 -1.870 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -2.314 -3.606 -1.384 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -3.079 -7.225 -1.912 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -3.013 -8.312 -2.311 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -1.874 3.208 1.899 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.511 2.577 0.735 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.401 3.097 -0.132 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -1.952 2.613 2.972 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -2.147 4.720 1.745 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -0.814 5.462 1.677 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -4.328 4.856 2.808 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -2.921 5.235 2.895 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -2.530 4.808 3.740 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 1.452 -0.346 -1.618 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 2.832 0.284 -1.373 0.00 0.00 +0.020 A ATOM 34 C LIG 1 3.836 0.088 -2.395 0.00 0.00 -0.009 A ATOM 35 C LIG 1 5.142 0.628 -2.227 0.00 0.00 -0.003 A ATOM 36 C LIG 1 6.120 0.417 -3.237 0.00 0.00 +0.026 A ATOM 37 C LIG 1 5.829 -0.302 -4.397 0.00 0.00 +0.016 A ATOM 38 C LIG 1 4.561 -0.823 -4.577 0.00 0.00 +0.002 A ATOM 39 BR LIG 1 7.904 1.087 -3.107 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 5.407 1.354 -1.052 0.00 0.00 +0.013 A ATOM 41 C LIG 1 4.437 1.558 -0.074 0.00 0.00 +0.046 A ATOM 42 C LIG 1 3.588 -0.629 -3.595 0.00 0.00 +0.009 A ATOM 43 C LIG 1 3.152 1.041 -0.221 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.183 1.214 0.729 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 2.422 2.136 1.786 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8