REMARK Name = BDB041553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.950 -0.036 0.206 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.668 0.365 0.111 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.673 -0.541 0.244 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.938 -1.890 0.449 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.257 -2.363 0.531 0.00 0.00 -0.030 A ATOM 6 C LIG 1 3.256 -1.385 0.391 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.642 -0.043 0.168 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.829 -0.744 0.329 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.033 -1.928 0.526 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.914 0.243 0.220 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.277 0.048 0.342 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.118 1.163 0.203 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.552 2.434 -0.057 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.159 2.617 -0.177 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.353 1.493 -0.023 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.862 1.374 -0.064 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -2.558 3.969 -0.452 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -1.758 4.395 0.563 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.778 3.970 -1.567 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.484 4.949 -0.640 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.620 1.014 0.374 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -7.195 -0.041 -0.473 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -7.221 0.306 -1.904 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -8.267 1.374 -2.277 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -8.293 1.598 -3.789 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -9.658 0.974 -1.771 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -9.620 0.593 -0.293 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -8.532 -0.444 -0.015 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 32 ATOM 29 N LIG 1 5.674 3.253 0.658 0.00 0.00 -0.178 NA ATOM 30 C LIG 1 4.773 3.158 -0.551 0.00 0.00 +0.128 C ATOM 31 C LIG 1 3.547 2.257 -0.323 0.00 0.00 +0.123 C ATOM 32 N LIG 1 3.972 0.904 0.076 0.00 0.00 -0.313 N ATOM 33 C LIG 1 5.063 0.848 1.069 0.00 0.00 +0.123 C ATOM 34 C LIG 1 5.345 2.226 1.700 0.00 0.00 +0.128 C BRANCH 29 35 ATOM 35 S LIG 1 5.900 4.837 1.224 0.00 0.00 +0.033 S ATOM 36 O LIG 1 4.767 5.152 2.067 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 6.228 5.668 0.085 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 7.359 4.710 2.246 0.00 0.00 +0.198 C BRANCH 38 39 ATOM 39 C LIG 1 8.558 4.211 1.460 0.00 0.00 +0.112 C BRANCH 39 41 ATOM 40 C LIG 1 10.693 3.971 3.048 0.00 0.00 +0.004 C ATOM 41 C LIG 1 9.735 4.081 2.334 0.00 0.00 -0.104 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 32 BRANCH 5 42 ATOM 42 C LIG 1 2.617 -3.942 0.719 0.00 0.00 +0.049 C ATOM 43 C LIG 1 3.713 -4.253 1.790 0.00 0.00 +0.174 C ATOM 44 O LIG 1 2.700 -4.616 2.763 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 1.719 -4.750 1.705 0.00 0.00 +0.174 C BRANCH 42 46 ATOM 46 C LIG 1 2.765 -4.540 -0.691 0.00 0.00 +0.092 C BRANCH 46 47 ATOM 47 C LIG 1 3.156 -5.973 -0.780 0.00 0.00 +0.134 A ATOM 48 N LIG 1 2.401 -6.977 -1.335 0.00 0.00 -0.320 N ATOM 49 C LIG 1 1.079 -6.880 -1.893 0.00 0.00 +0.151 C ATOM 50 C LIG 1 3.160 -8.103 -1.278 0.00 0.00 +0.224 A ATOM 51 N LIG 1 4.307 -7.826 -0.703 0.00 0.00 -0.138 NA ATOM 52 N LIG 1 4.312 -6.486 -0.408 0.00 0.00 -0.135 NA ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 5 42 TORSDOF 12