REMARK Name = BDB032516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.217 -1.663 2.128 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -1.133 -2.170 1.406 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.151 -1.928 1.870 0.00 0.00 +0.215 A ATOM 4 N LIG 1 0.424 -1.222 2.986 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 -0.633 -0.734 3.667 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.952 -0.921 3.284 0.00 0.00 +0.025 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.633 -1.875 1.655 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 N LIG 1 -4.080 -0.747 0.843 0.00 0.00 -0.339 N ATOM 9 H LIG 1 -3.878 0.126 1.321 0.00 0.00 +0.146 HD BRANCH 8 13 ATOM 10 C LIG 1 -3.788 2.000 -3.208 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -3.678 0.726 -2.593 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -3.939 0.624 -1.200 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.805 -0.642 -0.534 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -3.528 -1.775 -1.314 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.278 -1.678 -2.680 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -4.332 1.805 -0.540 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -4.415 2.996 -1.240 0.00 0.00 +0.113 A ATOM 18 C LIG 1 -3.335 -0.441 -3.308 0.00 0.00 +0.012 A ATOM 19 N LIG 1 -4.142 3.114 -2.547 0.00 0.00 -0.240 NA BRANCH 10 20 ATOM 20 N LIG 1 -3.536 2.176 -4.579 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -2.584 1.891 -4.785 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -4.178 1.600 -5.113 0.00 0.00 +0.144 HD ENDBRANCH 10 20 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 1.180 -2.443 1.107 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 2.490 -2.204 1.629 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 3.026 -0.827 1.209 0.00 0.00 +0.036 C ATOM 26 C LIG 1 4.421 -0.597 1.817 0.00 0.00 +0.083 C ATOM 27 C LIG 1 5.090 0.591 1.226 0.00 0.00 +0.134 A ATOM 28 N LIG 1 6.136 1.246 1.677 0.00 0.00 -0.134 NA ATOM 29 N LIG 1 6.421 2.253 0.782 0.00 0.00 -0.128 NA ATOM 30 C LIG 1 5.544 2.191 -0.203 0.00 0.00 +0.200 A ATOM 31 N LIG 1 4.694 1.150 0.042 0.00 0.00 -0.310 N ATOM 32 C LIG 1 3.547 0.720 -0.726 0.00 0.00 +0.125 C ATOM 33 C LIG 1 3.076 -0.680 -0.326 0.00 0.00 +0.029 C BRANCH 30 34 ATOM 34 C LIG 1 5.451 3.074 -1.385 0.00 0.00 +0.408 C ATOM 35 F LIG 1 5.655 2.370 -2.534 0.00 0.00 -0.201 F ATOM 36 F LIG 1 4.202 3.607 -1.499 0.00 0.00 -0.201 F ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8