REMARK Name = BDB045282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.509 0.397 -0.993 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.644 -0.337 -0.177 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.194 1.459 -1.529 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 5.200 -0.206 -0.744 0.00 0.00 +0.163 A ATOM 5 C LIG 1 5.468 -0.867 -1.956 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.409 -1.129 -2.831 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.110 -0.728 -2.502 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.864 -0.085 -1.285 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.912 0.218 -0.419 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.773 -1.218 -2.180 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.121 -1.594 -3.507 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 6.216 0.123 0.118 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 6.488 -0.966 1.008 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 7.739 -0.644 1.817 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.596 0.647 2.614 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 8.724 2.020 4.161 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.759 0.802 3.429 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.877 -1.661 0.452 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.229 -2.773 -0.534 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.852 -1.604 1.626 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.683 0.252 0.058 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.750 -0.301 -0.890 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -3.163 0.187 -0.525 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -3.805 0.548 -1.876 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -2.927 -0.046 -2.888 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -3.014 0.446 -3.777 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.579 0.141 -2.338 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -3.885 -0.922 0.123 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 -4.098 -1.738 -0.454 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -4.914 -0.644 1.404 0.00 0.00 +0.030 S ATOM 31 O LIG 1 -5.433 -1.940 1.779 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -4.220 0.204 2.346 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -6.237 0.291 0.653 0.00 0.00 +0.189 C BRANCH 33 34 ATOM 34 C LIG 1 -7.334 0.567 1.670 0.00 0.00 +0.059 C BRANCH 34 35 ATOM 35 C LIG 1 -8.451 1.367 1.048 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -8.443 2.767 1.111 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -9.461 3.506 0.507 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -10.493 2.854 -0.167 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -10.507 1.463 -0.239 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.491 0.721 0.366 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 15