REMARK Name = BDB060457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.632 0.669 0.627 0.00 0.00 +0.266 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.432 -0.624 0.811 0.00 0.00 +0.189 C ATOM 3 C LIG 1 -4.628 -0.438 1.737 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -5.541 -1.563 1.278 0.00 0.00 +0.195 C ATOM 5 C LIG 1 -5.303 -1.582 -0.236 0.00 0.00 +0.253 C ATOM 6 O LIG 1 -3.972 -1.043 -0.461 0.00 0.00 -0.345 OA BRANCH 5 7 ATOM 7 N LIG 1 -6.261 -0.788 -0.986 0.00 0.00 -0.286 N ATOM 8 C LIG 1 -7.601 -1.054 -1.077 0.00 0.00 +0.167 A ATOM 9 C LIG 1 -8.114 -0.052 -1.884 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -9.495 -0.090 -2.134 0.00 0.00 +0.147 A ATOM 11 N LIG 1 -10.228 -1.074 -1.564 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 -9.590 -1.991 -0.804 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -7.116 0.818 -2.275 0.00 0.00 -0.231 NA ATOM 14 N LIG 1 -8.278 -2.058 -0.499 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -6.015 0.326 -1.745 0.00 0.00 +0.203 A BRANCH 10 16 ATOM 16 N LIG 1 -10.152 0.845 -2.923 0.00 0.00 -0.341 N ATOM 17 H LIG 1 -9.642 1.712 -3.039 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -11.141 0.897 -2.717 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 4 19 ATOM 19 O LIG 1 -5.099 -2.795 1.875 0.00 0.00 -0.385 OA ATOM 20 H LIG 1 -4.922 -2.575 2.814 0.00 0.00 +0.210 HD ENDBRANCH 4 19 BRANCH 3 21 ATOM 21 O LIG 1 -4.320 -0.585 3.120 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -3.515 -0.074 3.323 0.00 0.00 +0.210 HD ENDBRANCH 3 21 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 O LIG 1 -1.364 0.403 0.000 0.00 0.00 -0.462 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.399 -0.058 0.842 0.00 0.00 +0.308 C ATOM 25 O LIG 1 -0.544 -0.221 2.046 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 C LIG 1 0.885 -0.297 0.102 0.00 0.00 +0.132 C BRANCH 26 27 ATOM 27 C LIG 1 1.804 0.900 0.270 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 C LIG 1 3.099 0.701 -0.471 0.00 0.00 +0.308 C ATOM 29 O LIG 1 3.426 -0.319 -1.064 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 3.868 1.818 -0.357 0.00 0.00 -0.464 OA BRANCH 30 31 ATOM 31 C LIG 1 5.106 1.842 -1.093 0.00 0.00 +0.241 C BRANCH 31 32 ATOM 32 C LIG 1 6.331 1.455 -0.221 0.00 0.00 +0.034 C ATOM 33 C LIG 1 7.594 1.702 -1.073 0.00 0.00 +0.017 C ATOM 34 C LIG 1 6.377 2.377 1.013 0.00 0.00 +0.017 C BRANCH 32 35 ATOM 35 C LIG 1 6.235 -0.030 0.219 0.00 0.00 +0.209 C BRANCH 35 39 ATOM 36 C LIG 1 9.480 -1.875 0.950 0.00 0.00 +0.128 C ATOM 37 N LIG 1 8.370 -1.210 0.324 0.00 0.00 -0.316 N ATOM 38 H LIG 1 8.028 -1.538 -0.577 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 7.432 -0.520 1.063 0.00 0.00 +0.242 C ATOM 40 O LIG 1 7.539 -0.290 2.263 0.00 0.00 -0.273 OA ENDBRANCH 35 39 BRANCH 35 41 ATOM 41 O LIG 1 6.105 -0.878 -0.937 0.00 0.00 -0.382 OA ATOM 42 H LIG 1 5.141 -1.013 -1.071 0.00 0.00 +0.210 HD ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16