REMARK Name = BDB057695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.168 -2.220 0.558 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.540 -1.225 -0.200 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.115 0.059 -0.227 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.286 0.347 0.490 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.884 -0.664 1.252 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.320 -1.939 1.295 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.614 -3.469 0.651 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.304 -4.389 -0.208 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -1.310 -6.804 -0.925 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -0.676 -5.767 -0.015 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.730 -1.478 -0.967 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.869 -0.901 -0.290 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.869 -0.945 0.720 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.061 -0.730 -0.960 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.197 -0.963 -2.156 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 4.222 -0.261 -0.151 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.067 0.465 1.033 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.197 0.884 1.749 0.00 0.00 +0.011 A ATOM 19 C LIG 1 6.504 0.606 1.304 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.634 -0.102 0.096 0.00 0.00 +0.011 A ATOM 21 C LIG 1 5.510 -0.532 -0.621 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 7.678 1.062 2.079 0.00 0.00 +0.071 A ATOM 23 N LIG 1 7.511 2.217 2.777 0.00 0.00 -0.255 NA ATOM 24 C LIG 1 8.557 2.683 3.494 0.00 0.00 +0.111 A ATOM 25 C LIG 1 9.782 2.049 3.569 0.00 0.00 +0.020 A ATOM 26 C LIG 1 9.945 0.864 2.864 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.884 0.363 2.112 0.00 0.00 +0.028 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.902 1.726 0.431 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -4.076 1.821 -0.554 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -3.551 1.710 -1.966 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -2.806 2.496 -2.528 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.992 0.606 -2.604 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -3.592 0.667 -3.497 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -4.800 3.167 -0.389 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -6.087 3.251 -1.178 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -7.254 2.635 -0.704 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -8.439 2.706 -1.438 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.468 3.389 -2.652 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.312 4.000 -3.136 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.125 3.931 -2.404 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13