REMARK Name = BDB038354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.220 3.093 0.565 0.00 0.00 +0.123 A ATOM 2 N LIG 1 -0.232 2.523 -0.150 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.209 1.192 -0.333 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.233 0.382 0.150 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -2.262 0.929 0.919 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -2.229 2.313 1.127 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.895 0.623 -1.002 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.940 1.346 -1.574 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.111 2.537 -1.755 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.939 0.357 -2.007 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.153 0.574 -2.633 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.938 -0.543 -2.945 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.471 -1.841 -2.616 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.233 -2.045 -1.979 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.479 -0.914 -1.682 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.148 -0.804 -1.012 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.731 -3.421 -1.635 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.487 -3.570 -0.303 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.548 -3.703 -2.251 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.582 -4.424 -1.977 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.272 -0.377 -3.624 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 7.306 -0.881 -2.790 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 7.120 -0.574 -1.886 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 -3.350 0.099 1.495 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -3.140 -1.091 2.240 0.00 0.00 +0.027 A ATOM 26 C LIG 1 -4.247 -1.770 2.793 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.550 -1.321 2.586 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.770 -0.181 1.827 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.686 0.519 1.294 0.00 0.00 +0.009 A BRANCH 25 30 ATOM 30 C LIG 1 -1.803 -1.646 2.483 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -1.390 -2.920 2.160 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -2.141 -3.955 1.500 0.00 0.00 +0.152 C ATOM 33 C LIG 1 -0.079 -3.005 2.516 0.00 0.00 +0.225 A ATOM 34 N LIG 1 0.313 -1.860 3.016 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -0.767 -1.009 2.999 0.00 0.00 -0.129 NA ENDBRANCH 25 30 ENDBRANCH 5 24 BRANCH 1 37 ATOM 36 C LIG 1 0.057 5.101 0.387 0.00 0.00 +0.130 C ATOM 37 N LIG 1 -1.219 4.491 0.778 0.00 0.00 -0.321 N ATOM 38 C LIG 1 -2.388 5.138 0.186 0.00 0.00 +0.130 C ENDBRANCH 1 37 TORSDOF 7