REMARK Name = BDB038428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.405 -0.457 0.417 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.361 0.639 0.047 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.182 1.490 -0.803 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.561 0.613 0.896 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.623 1.496 0.919 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.668 1.249 1.822 0.00 0.00 -0.021 A ATOM 7 C LIG 1 3.594 0.126 2.682 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.503 -0.766 2.646 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.489 -0.498 1.732 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.223 -1.249 1.459 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.586 -0.526 -1.491 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.349 -0.080 -1.018 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -1.654 -0.850 -0.097 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.146 -2.027 0.359 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -3.339 -2.479 -0.098 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.075 -1.746 -1.023 0.00 0.00 +0.032 A BRANCH 11 18 ATOM 17 C LIG 1 -5.320 1.224 -2.062 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -4.351 0.272 -2.460 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -4.113 0.081 -3.836 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -4.816 0.813 -4.793 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -5.757 1.746 -4.383 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.432 2.449 -5.301 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.013 1.960 -3.034 0.00 0.00 +0.050 A BRANCH 17 26 ATOM 24 C LIG 1 -7.799 0.230 -0.503 0.00 0.00 +0.152 C ATOM 25 N LIG 1 -6.724 1.029 0.019 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -5.613 1.474 -0.654 0.00 0.00 +0.164 A ATOM 27 N LIG 1 -4.870 2.161 0.192 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -5.496 2.166 1.417 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -6.607 1.479 1.296 0.00 0.00 +0.225 A ENDBRANCH 17 26 ENDBRANCH 11 18 BRANCH 15 30 ATOM 30 C LIG 1 -3.861 -3.792 0.437 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -4.046 -4.972 -0.490 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -2.940 -4.988 0.521 0.00 0.00 +0.010 C ENDBRANCH 15 30 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 2.431 -1.965 3.554 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.385 -3.135 2.861 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.494 -2.072 4.398 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.324 -1.953 4.344 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 4.844 2.194 1.905 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 5.321 2.561 0.611 0.00 0.00 -0.372 OA BRANCH 38 39 ATOM 39 C LIG 1 6.124 1.550 -0.018 0.00 0.00 +0.195 C BRANCH 39 40 ATOM 40 C LIG 1 7.585 2.007 0.001 0.00 0.00 +0.089 C ATOM 41 C LIG 1 8.579 1.010 -0.657 0.00 0.00 +0.037 C ATOM 42 C LIG 1 9.559 1.320 0.490 0.00 0.00 +0.006 C ATOM 43 C LIG 1 8.346 1.751 1.334 0.00 0.00 +0.037 C BRANCH 40 44 ATOM 44 O LIG 1 7.675 3.367 -0.492 0.00 0.00 -0.386 OA ATOM 45 H LIG 1 6.892 3.806 -0.105 0.00 0.00 +0.210 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10