REMARK Name = BDB035413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.810 -0.919 -0.333 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.413 -0.928 -0.550 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.599 0.129 -0.140 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -2.126 1.197 0.478 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.451 1.233 0.687 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -4.314 0.220 0.309 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.207 0.098 -0.359 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.676 1.107 0.023 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.505 2.169 0.594 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.013 0.674 -0.405 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.221 1.330 -0.251 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.374 0.705 -0.745 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.267 -0.561 -1.372 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.029 -1.215 -1.523 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.903 -0.568 -1.023 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.471 -1.000 -1.021 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.924 -2.567 -2.176 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.563 -3.536 -1.292 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.078 -2.991 -2.757 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.980 -2.590 -3.158 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.729 1.363 -0.598 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.562 0.595 0.327 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.121 0.611 1.246 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.968 1.040 0.334 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.716 0.446 -0.893 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.006 -0.820 -0.063 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.755 0.017 1.207 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.184 2.494 0.700 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.721 -2.161 -0.783 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -4.724 -2.463 -2.325 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -6.248 -2.689 -2.277 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -6.732 -4.130 -2.304 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -6.271 -1.979 -0.908 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.025 -2.667 2.400 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.472 -3.588 1.446 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.320 -3.423 0.095 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -3.701 -4.479 -0.392 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.474 -5.356 0.641 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.941 -4.806 1.737 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -4.022 2.318 1.319 0.00 0.00 -0.473 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.091 3.335 1.685 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -3.770 4.298 2.658 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -2.946 5.577 2.570 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -2.247 5.534 1.211 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -2.744 4.267 0.527 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9