REMARK Name = BDB050637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.791 0.203 -0.681 0.00 0.00 +0.265 C ATOM 2 N LIG 1 0.428 -0.485 -0.539 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -0.818 1.393 -0.990 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.630 0.162 -1.114 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.834 0.212 -0.163 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.033 0.897 -0.847 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.340 0.195 -2.176 0.00 0.00 +0.093 C ATOM 8 N LIG 1 3.189 0.182 -3.089 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 2.932 1.141 -3.328 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.030 -0.474 -2.467 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 5.266 0.862 0.059 0.00 0.00 +0.220 C ATOM 12 N LIG 1 6.337 1.687 -0.247 0.00 0.00 -0.297 N ATOM 13 C LIG 1 7.546 1.593 0.579 0.00 0.00 +0.136 C ATOM 14 C LIG 1 8.773 2.115 -0.172 0.00 0.00 +0.179 C ATOM 15 O LIG 1 8.646 3.473 -0.617 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 7.292 3.896 -0.823 0.00 0.00 +0.179 C ATOM 17 C LIG 1 6.357 2.758 -1.250 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.314 0.092 1.022 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 20 ATOM 19 N LIG 1 -3.009 -0.090 0.412 0.00 0.00 -0.259 N ATOM 20 C LIG 1 -2.024 -0.508 -0.444 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -2.541 -1.643 -1.040 0.00 0.00 +0.062 A ATOM 22 C LIG 1 -3.800 -1.885 -0.429 0.00 0.00 +0.093 A ATOM 23 N LIG 1 -4.054 -0.936 0.484 0.00 0.00 -0.171 NA BRANCH 22 24 ATOM 24 C LIG 1 -4.746 -2.978 -0.687 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.866 -3.156 0.141 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -6.774 -4.193 -0.091 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.575 -5.067 -1.157 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.471 -4.903 -1.990 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.562 -3.866 -1.758 0.00 0.00 +0.010 A ENDBRANCH 22 24 BRANCH 19 30 ATOM 30 C LIG 1 -2.994 1.080 1.275 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -3.674 2.301 0.655 0.00 0.00 +0.025 C BRANCH 31 32 ATOM 32 C LIG 1 -5.186 2.165 0.430 0.00 0.00 +0.030 C BRANCH 32 33 ATOM 33 C LIG 1 -5.988 1.838 1.689 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -6.280 3.975 2.687 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -5.660 2.700 2.778 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 20 BRANCH 2 36 ATOM 36 C LIG 1 0.542 -1.871 -0.049 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.145 -2.076 1.428 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.227 -3.563 1.781 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.015 -1.266 2.388 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11