REMARK Name = BDB032742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.419 -0.531 0.170 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.453 0.392 -0.204 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.474 1.599 -0.059 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.362 -0.365 -0.828 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.671 -1.720 -0.742 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.797 -2.666 -1.246 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.610 -2.218 -1.841 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.304 -0.839 -1.933 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.198 0.105 -1.406 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -3.977 -1.904 -0.044 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -8.472 -0.879 3.838 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -7.623 -0.577 3.005 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -6.315 -0.382 3.366 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -6.111 -0.591 4.334 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -5.230 -0.459 2.522 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.121 -0.751 2.963 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.531 -0.171 1.041 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.828 -0.875 0.652 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -7.957 -0.382 1.544 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 0.994 -0.384 -2.552 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 1.907 -0.109 -1.487 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 3.135 0.290 -1.907 0.00 0.00 +0.405 C ATOM 23 N LIG 1 3.898 0.534 -0.800 0.00 0.00 -0.251 N ATOM 24 H LIG 1 3.402 0.377 0.067 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 3.453 0.397 -3.080 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 5.233 0.965 -0.736 0.00 0.00 +0.040 A ATOM 27 C LIG 1 5.789 1.145 0.539 0.00 0.00 +0.072 A ATOM 28 C LIG 1 7.115 1.573 0.705 0.00 0.00 +0.167 A ATOM 29 C LIG 1 7.880 1.818 -0.434 0.00 0.00 +0.165 A ATOM 30 F LIG 1 9.152 2.228 -0.351 0.00 0.00 -0.202 F ATOM 31 C LIG 1 7.342 1.644 -1.706 0.00 0.00 +0.044 A ATOM 32 C LIG 1 6.021 1.218 -1.859 0.00 0.00 +0.026 A BRANCH 28 33 ATOM 33 O LIG 1 7.500 1.697 2.009 0.00 0.00 -0.403 OA BRANCH 33 34 ATOM 34 C LIG 1 8.825 2.124 2.283 0.00 0.00 +0.575 C ATOM 35 F LIG 1 9.730 1.249 1.802 0.00 0.00 -0.133 F ATOM 36 F LIG 1 8.977 2.174 3.628 0.00 0.00 -0.133 F ATOM 37 F LIG 1 9.050 3.362 1.800 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7