REMARK Name = BDB059801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 1.018 -0.100 0.00 0.00 +0.076 A ATOM 2 C LIG 1 -0.242 0.182 -0.610 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -1.498 0.719 -0.904 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -1.752 2.079 -0.675 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.736 2.907 -0.192 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.523 2.377 0.100 0.00 0.00 +0.028 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.178 0.995 0.638 0.00 0.00 +0.248 C ATOM 8 N LIG 1 2.017 0.404 0.186 0.00 0.00 -0.279 N ATOM 9 H LIG 1 2.034 -0.585 -0.043 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.367 2.190 0.828 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 6.701 -0.344 0.823 0.00 0.00 +0.142 A ATOM 12 C LIG 1 6.493 -1.640 1.340 0.00 0.00 +0.067 A ATOM 13 C LIG 1 5.189 -2.089 1.574 0.00 0.00 +0.027 A ATOM 14 C LIG 1 4.100 -1.241 1.365 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.309 0.054 0.878 0.00 0.00 +0.041 A ATOM 16 C LIG 1 5.612 0.504 0.617 0.00 0.00 +0.060 A BRANCH 12 17 ATOM 17 N LIG 1 7.564 -2.550 1.436 0.00 0.00 -0.355 N ATOM 18 H LIG 1 8.453 -2.051 1.456 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 7.468 -3.221 2.189 0.00 0.00 +0.142 HD ENDBRANCH 12 17 BRANCH 11 20 ATOM 20 O LIG 1 8.015 -0.016 0.590 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 8.278 1.250 -0.015 0.00 0.00 +0.232 C BRANCH 21 23 ATOM 22 C LIG 1 10.300 0.325 -1.228 0.00 0.00 +0.010 C ATOM 23 C LIG 1 9.788 1.399 -0.267 0.00 0.00 +0.020 C ATOM 24 C LIG 1 10.578 1.349 1.042 0.00 0.00 +0.010 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 C LIG 1 -3.091 2.673 -0.949 0.00 0.00 +0.248 C ATOM 26 N LIG 1 -4.152 1.840 -0.661 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -3.964 0.957 -0.199 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 -3.151 3.821 -1.370 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.531 2.075 -0.853 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -6.409 1.051 -0.430 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -7.787 1.203 -0.602 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -8.297 2.374 -1.181 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -7.423 3.386 -1.593 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -6.044 3.236 -1.432 0.00 0.00 +0.028 A BRANCH 32 35 ATOM 35 C LIG 1 -9.752 2.581 -1.382 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -10.273 3.558 -1.886 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -10.492 1.548 -0.941 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -11.412 1.825 -1.137 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 BRANCH 30 39 ATOM 39 O LIG 1 -5.792 -0.054 0.109 0.00 0.00 -0.487 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.580 -1.037 0.789 0.00 0.00 +0.167 C ATOM 41 C LIG 1 -6.989 -2.134 -0.189 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -5.693 -1.622 1.886 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 26 29 ENDBRANCH 4 25 BRANCH 2 43 ATOM 43 O LIG 1 0.109 -1.139 -0.764 0.00 0.00 -0.490 OA BRANCH 43 44 ATOM 44 C LIG 1 -0.838 -2.055 -1.318 0.00 0.00 +0.232 C BRANCH 44 45 ATOM 45 C LIG 1 -1.796 -2.605 -0.248 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -2.832 -3.528 -0.886 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -1.030 -3.341 0.854 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15