REMARK Name = BDB053382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.378 0.963 1.047 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.004 -0.178 1.562 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.819 -0.557 2.722 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.000 -0.921 0.658 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -3.439 -0.397 0.955 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -4.063 -1.140 2.157 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.871 -2.650 2.093 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -2.454 -2.993 2.046 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.984 -2.583 2.862 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.822 -2.440 0.849 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -4.421 -0.362 -0.237 0.00 0.00 -0.034 A ATOM 12 C LIG 1 -5.543 0.609 -0.253 0.00 0.00 -0.028 A ATOM 13 C LIG 1 -5.585 1.649 0.848 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -6.468 0.566 -1.249 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -7.697 1.453 -1.274 0.00 0.00 +0.064 C ATOM 16 N LIG 1 -6.311 -0.324 -2.324 0.00 0.00 -0.315 N ATOM 17 C LIG 1 -7.265 -0.345 -3.427 0.00 0.00 +0.152 C ATOM 18 C LIG 1 -5.242 -1.206 -2.412 0.00 0.00 +0.252 A ATOM 19 O LIG 1 -5.039 -1.987 -3.338 0.00 0.00 -0.268 OA ATOM 20 C LIG 1 -4.294 -1.197 -1.281 0.00 0.00 +0.074 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.451 1.358 -0.343 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.398 2.800 -0.788 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.674 2.031 -0.911 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.685 1.571 1.857 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 4.157 1.659 0.256 0.00 0.00 -0.044 A ATOM 26 C LIG 1 4.601 0.350 0.506 0.00 0.00 +0.049 A ATOM 27 C LIG 1 3.794 -0.552 1.200 0.00 0.00 +0.121 A ATOM 28 C LIG 1 2.536 -0.141 1.648 0.00 0.00 +0.050 A ATOM 29 C LIG 1 2.067 1.157 1.402 0.00 0.00 -0.026 A ATOM 30 C LIG 1 2.888 2.051 0.702 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 5.026 2.621 -0.518 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 4.822 2.472 -2.029 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 5.693 3.441 -2.830 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 7.872 2.547 -2.429 0.00 0.00 +0.193 C ATOM 35 O LIG 1 6.853 2.817 -3.378 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 4.108 -1.848 1.501 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 5.375 -2.339 1.049 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 5.503 -3.807 1.456 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 4.719 -4.617 0.573 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 4.719 -5.980 0.973 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 13