REMARK Name = BDB037212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.016 -0.343 3.135 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -0.096 0.783 4.038 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.108 -1.699 3.635 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.652 -1.085 1.062 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.515 -0.272 2.197 0.00 0.00 +0.191 A ATOM 6 C LIG 1 2.570 0.568 2.563 0.00 0.00 +0.151 A ATOM 7 C LIG 1 3.745 0.598 1.800 0.00 0.00 +0.064 A ATOM 8 C LIG 1 3.857 -0.181 0.649 0.00 0.00 +0.032 A ATOM 9 C LIG 1 2.808 -1.018 0.275 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 0.976 -3.285 0.867 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.634 -1.911 0.658 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 2.551 1.300 3.718 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 2.309 2.682 3.443 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 5.048 -0.128 -0.140 0.00 0.00 -0.061 C ATOM 15 C LIG 1 6.048 -0.083 -0.805 0.00 0.00 -0.060 C BRANCH 15 16 ATOM 16 C LIG 1 7.236 -0.029 -1.596 0.00 0.00 +0.043 A ATOM 17 C LIG 1 8.178 -1.049 -1.545 0.00 0.00 +0.127 A ATOM 18 N LIG 1 9.322 -1.059 -2.271 0.00 0.00 -0.262 NA ATOM 19 C LIG 1 9.532 0.001 -3.082 0.00 0.00 +0.111 A ATOM 20 C LIG 1 8.653 1.067 -3.201 0.00 0.00 +0.021 A ATOM 21 C LIG 1 7.484 1.048 -2.443 0.00 0.00 +0.020 A ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -1.185 -0.160 2.009 0.00 0.00 -0.180 N ATOM 23 H LIG 1 -1.753 -0.989 1.849 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 -1.280 0.884 1.081 0.00 0.00 +0.281 C ATOM 25 O LIG 1 -0.527 1.844 1.039 0.00 0.00 -0.267 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.401 0.691 0.109 0.00 0.00 +0.131 A ATOM 27 N LIG 1 -3.099 -0.475 0.222 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 -4.111 -0.661 -0.652 0.00 0.00 +0.220 A ATOM 29 C LIG 1 -4.453 0.248 -1.651 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -3.713 1.437 -1.730 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -2.669 1.666 -0.840 0.00 0.00 +0.033 A BRANCH 28 32 ATOM 32 O LIG 1 -4.856 -1.821 -0.574 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 -4.494 -2.663 0.517 0.00 0.00 +0.279 C ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 C LIG 1 -5.602 0.003 -2.591 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 N LIG 1 -6.817 0.643 -2.111 0.00 0.00 -0.267 N ATOM 36 N LIG 1 -7.111 1.904 -2.494 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 -8.274 2.155 -1.887 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -8.730 1.062 -1.128 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -7.769 0.094 -1.297 0.00 0.00 +0.108 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 10