REMARK Name = BDB053753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.450 -0.513 -0.959 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.537 -1.886 -1.270 0.00 0.00 +0.105 A ATOM 3 C LIG 1 -0.679 -2.478 -0.948 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.877 -3.852 -1.155 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.198 -4.567 -1.672 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.380 -3.900 -1.947 0.00 0.00 +0.111 A ATOM 7 N LIG 1 -1.513 -1.478 -0.459 0.00 0.00 -0.278 N ATOM 8 N LIG 1 1.593 -2.583 -1.760 0.00 0.00 -0.253 NA ATOM 9 C LIG 1 -0.836 -0.258 -0.496 0.00 0.00 +0.221 A ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 4.569 1.351 0.705 0.00 0.00 +0.097 C ATOM 11 N LIG 1 4.330 0.671 2.003 0.00 0.00 -0.308 NA ATOM 12 H LIG 1 4.982 1.013 2.706 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 2.940 0.756 2.443 0.00 0.00 +0.100 C ATOM 14 C LIG 1 1.977 0.221 1.367 0.00 0.00 +0.123 C ATOM 15 N LIG 1 2.208 0.814 0.045 0.00 0.00 -0.295 N ATOM 16 C LIG 1 1.503 0.471 -1.105 0.00 0.00 +0.254 C ATOM 17 O LIG 1 1.742 0.975 -2.200 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.283 1.796 -0.040 0.00 0.00 +0.129 C BRANCH 10 19 ATOM 19 C LIG 1 5.422 0.430 -0.200 0.00 0.00 +0.179 C BRANCH 19 21 ATOM 20 C LIG 1 7.650 1.259 -0.043 0.00 0.00 +0.194 C ATOM 21 O LIG 1 6.743 0.230 0.326 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 16 BRANCH 7 22 ATOM 22 C LIG 1 -2.788 -1.742 0.098 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -2.880 -2.568 1.225 0.00 0.00 +0.026 A ATOM 24 C LIG 1 -4.133 -2.865 1.760 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.286 -2.355 1.162 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.190 -1.555 0.022 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.940 -1.254 -0.520 0.00 0.00 +0.026 A ENDBRANCH 7 22 BRANCH 9 28 ATOM 28 O LIG 1 -1.284 0.891 0.029 0.00 0.00 -0.438 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.417 1.538 -0.411 0.00 0.00 +0.136 A ATOM 30 C LIG 1 -3.335 1.922 0.589 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -3.081 1.606 2.037 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -4.517 2.576 0.221 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.768 2.880 -1.114 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.832 2.547 -2.092 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.637 1.891 -1.756 0.00 0.00 -0.008 A ATOM 36 C LIG 1 -1.643 1.614 -2.848 0.00 0.00 +0.047 C ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 6