REMARK Name = BDB022152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.886 1.037 -0.801 0.00 0.00 +0.078 A ATOM 2 C LIG 1 0.083 -0.021 -1.221 0.00 0.00 +0.063 A ATOM 3 N LIG 1 -1.240 0.400 -1.037 0.00 0.00 -0.201 N ATOM 4 N LIG 1 -1.275 1.742 -0.740 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 -0.006 2.097 -0.590 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.490 -0.327 -1.080 0.00 0.00 +0.252 A ATOM 7 N LIG 1 -3.630 0.390 -0.977 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -4.807 -0.273 -0.971 0.00 0.00 +0.086 A ATOM 9 C LIG 1 -4.895 -1.646 -1.112 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -6.168 -2.425 -1.163 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -3.678 -2.290 -1.183 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -2.484 -1.667 -1.164 0.00 0.00 -0.219 NA BRANCH 8 13 ATOM 13 C LIG 1 -5.955 0.630 -0.843 0.00 0.00 +0.038 A ATOM 14 S LIG 1 -7.101 0.432 0.420 0.00 0.00 -0.095 S ATOM 15 C LIG 1 -8.002 1.794 -0.086 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -7.431 2.415 -1.173 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.244 1.753 -1.599 0.00 0.00 +0.017 A ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 19 ATOM 18 N LIG 1 3.015 0.223 0.087 0.00 0.00 -0.296 N ATOM 19 C LIG 1 2.334 1.123 -0.740 0.00 0.00 +0.250 C ATOM 20 O LIG 1 2.925 1.970 -1.407 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 21 C LIG 1 1.879 0.377 2.320 0.00 0.00 +0.024 C ATOM 22 C LIG 1 2.393 -0.512 1.195 0.00 0.00 +0.105 C ENDBRANCH 18 22 BRANCH 18 23 ATOM 23 C LIG 1 4.480 0.214 0.004 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 5.187 1.226 0.931 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 N LIG 1 5.275 0.813 2.349 0.00 0.00 -0.307 NA ATOM 26 C LIG 1 5.663 1.960 3.176 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.234 -0.277 2.542 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 C LIG 1 0.733 -1.301 -1.863 0.00 0.00 +0.039 C ATOM 29 C LIG 1 0.380 -2.685 -1.410 0.00 0.00 +0.010 C ATOM 30 C LIG 1 0.008 -2.221 -2.796 0.00 0.00 +0.010 C ENDBRANCH 2 28 TORSDOF 8