REMARK Name = BDB044567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.248 -1.199 -1.859 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.092 -0.559 -0.939 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -0.563 -0.100 0.272 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.783 -0.231 0.586 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.640 -0.838 -0.339 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.994 -0.919 0.047 0.00 0.00 +0.135 A ATOM 7 N LIG 1 3.422 -0.454 1.234 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.506 0.087 2.039 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.205 0.230 1.767 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.109 -1.329 -1.560 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.064 -2.477 -3.871 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.834 -1.642 -3.017 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.934 -1.464 -0.864 0.00 0.00 -0.278 N ATOM 14 H LIG 1 3.915 -0.939 -1.729 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 5.159 -1.903 -0.488 0.00 0.00 +0.164 A ATOM 16 S LIG 1 6.495 -1.683 -1.565 0.00 0.00 -0.046 S ATOM 17 C LIG 1 7.535 -2.420 -0.428 0.00 0.00 +0.067 A ATOM 18 C LIG 1 6.802 -2.846 0.656 0.00 0.00 +0.135 A ATOM 19 N LIG 1 5.454 -2.556 0.615 0.00 0.00 -0.232 NA BRANCH 17 20 ATOM 20 S LIG 1 9.260 -2.582 -0.680 0.00 0.00 -0.112 S BRANCH 20 21 ATOM 21 C LIG 1 9.888 -1.395 0.550 0.00 0.00 +0.110 C BRANCH 21 22 ATOM 22 C LIG 1 9.611 0.040 0.178 0.00 0.00 -0.034 A ATOM 23 C LIG 1 8.563 0.747 0.786 0.00 0.00 +0.042 A ATOM 24 C LIG 1 8.310 2.066 0.421 0.00 0.00 +0.124 A ATOM 25 F LIG 1 7.306 2.731 1.008 0.00 0.00 -0.205 F ATOM 26 C LIG 1 9.080 2.704 -0.543 0.00 0.00 +0.038 A ATOM 27 C LIG 1 10.123 2.013 -1.156 0.00 0.00 +0.003 A ATOM 28 C LIG 1 10.386 0.688 -0.799 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 29 ATOM 29 O LIG 1 -2.413 -0.466 -1.298 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.278 0.403 -0.562 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -4.010 -0.383 0.524 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.891 0.504 1.408 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -5.923 1.262 0.683 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 -6.575 2.253 1.556 0.00 0.00 +0.085 C ATOM 35 C LIG 1 -7.983 1.859 1.995 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -8.912 1.697 0.780 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -8.152 1.109 -0.422 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -6.880 0.374 0.001 0.00 0.00 +0.085 C BRANCH 36 39 ATOM 39 C LIG 1 -10.162 0.887 1.145 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 O LIG 1 -9.843 -0.446 1.515 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -9.623 -0.934 0.704 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 13