REMARK Name = BDB038625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.595 0.994 -0.773 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.928 2.230 -0.356 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.195 2.693 -0.475 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.186 1.875 -1.013 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.880 0.581 -1.445 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.549 0.160 -1.342 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.211 -0.243 0.315 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.231 0.756 0.419 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.954 0.462 -0.029 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.758 1.315 -0.040 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.267 0.553 -0.600 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.179 -0.788 -0.949 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.788 2.454 0.389 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.613 -0.771 -0.564 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.564 -1.758 -0.664 0.00 0.00 +0.129 A ATOM 16 F LIG 1 2.251 -2.953 -1.179 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.863 -1.504 -0.224 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.621 0.008 0.805 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 5.831 -0.669 2.084 0.00 0.00 -0.307 NA ATOM 20 H LIG 1 5.082 -0.396 2.720 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.129 -0.376 2.726 0.00 0.00 +0.076 C ATOM 22 C LIG 1 7.140 1.015 3.369 0.00 0.00 +0.026 C BRANCH 21 23 ATOM 23 C LIG 1 8.374 -0.613 1.838 0.00 0.00 +0.177 C BRANCH 23 25 ATOM 24 C LIG 1 9.692 0.231 0.074 0.00 0.00 +0.194 C ATOM 25 O LIG 1 8.566 0.460 0.911 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -4.931 -0.316 -1.970 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.166 -1.613 -1.446 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.151 -2.438 -2.018 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -6.928 -1.986 -3.087 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.717 -0.705 -3.599 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -5.728 0.116 -3.049 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -4.389 -2.160 -0.336 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -4.427 -1.747 0.973 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.268 -0.745 1.570 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.497 -2.490 1.635 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.927 -3.325 0.800 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.498 -3.130 -0.435 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -7.936 -2.832 -3.656 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.762 -3.507 -4.112 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.447 4.104 0.017 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.729 4.490 0.716 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.437 5.023 -0.658 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10