REMARK Name = BDB045658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.894 -0.499 -1.162 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -1.636 -1.571 -0.643 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.935 -1.387 -0.148 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.530 -0.119 -0.157 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.790 0.953 -0.673 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -1.494 0.767 -1.168 0.00 0.00 +0.009 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.887 0.130 0.347 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -5.721 -0.831 0.868 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -5.503 -1.810 0.964 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -6.906 -0.244 1.236 0.00 0.00 +0.068 A ATOM 11 C LIG 1 -6.745 1.101 0.916 0.00 0.00 +0.103 A ATOM 12 C LIG 1 -7.802 1.993 1.180 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -8.983 1.476 1.756 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -9.123 0.113 2.055 0.00 0.00 -0.048 A ATOM 15 C LIG 1 -10.386 -0.387 2.698 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -8.066 -0.774 1.807 0.00 0.00 +0.031 A ATOM 17 N LIG 1 -5.496 1.300 0.372 0.00 0.00 -0.227 NA BRANCH 12 18 ATOM 18 C LIG 1 -7.656 3.430 0.857 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -6.705 4.002 0.361 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -8.761 4.134 1.181 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -8.519 5.046 0.915 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 4 7 BRANCH 1 25 ATOM 22 C LIG 1 3.086 -1.094 -2.688 0.00 0.00 +0.121 A ATOM 23 C LIG 1 2.110 -0.476 -3.470 0.00 0.00 +0.046 A ATOM 24 C LIG 1 0.815 -0.283 -2.977 0.00 0.00 +0.012 A ATOM 25 C LIG 1 0.467 -0.699 -1.684 0.00 0.00 -0.018 A ATOM 26 C LIG 1 1.462 -1.307 -0.903 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.760 -1.500 -1.396 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 4.308 -1.212 -3.288 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.278 -2.076 -2.690 0.00 0.00 +0.264 C BRANCH 29 33 ATOM 30 C LIG 1 7.778 -0.159 0.296 0.00 0.00 +0.033 A ATOM 31 C LIG 1 7.252 0.580 -0.762 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.439 -0.032 -1.724 0.00 0.00 +0.009 A ATOM 33 C LIG 1 6.126 -1.394 -1.639 0.00 0.00 -0.010 A ATOM 34 C LIG 1 6.667 -2.139 -0.584 0.00 0.00 +0.009 A ATOM 35 C LIG 1 7.479 -1.525 0.376 0.00 0.00 +0.024 A BRANCH 30 38 ATOM 36 C LIG 1 9.913 1.884 2.641 0.00 0.00 +0.109 C ATOM 37 C LIG 1 9.050 1.684 1.420 0.00 0.00 +0.214 C ATOM 38 N LIG 1 8.603 0.380 1.305 0.00 0.00 -0.286 N ATOM 39 H LIG 1 8.909 -0.269 2.018 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 8.836 2.611 0.648 0.00 0.00 -0.276 OA ENDBRANCH 30 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 1 25 TORSDOF 8