REMARK Name = BDB021513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.082 -0.148 1.967 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.644 -1.466 1.875 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.327 -1.843 2.226 0.00 0.00 +0.136 A ATOM 4 O LIG 1 -0.157 -3.188 2.055 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 1.013 -3.789 2.576 0.00 0.00 +0.248 C ATOM 6 C LIG 1 2.247 -3.247 1.885 0.00 0.00 +0.149 C ATOM 7 N LIG 1 2.789 -2.125 2.628 0.00 0.00 -0.292 N ATOM 8 C LIG 1 2.029 -1.031 3.036 0.00 0.00 +0.250 C ATOM 9 O LIG 1 2.545 -0.131 3.705 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.583 -0.872 2.663 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.115 0.459 2.759 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.193 0.816 2.419 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -3.327 0.317 1.658 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.262 -0.625 1.127 0.00 0.00 +0.261 C BRANCH 14 17 ATOM 15 N LIG 1 -5.149 0.587 -1.622 0.00 0.00 -0.298 NA ATOM 16 C LIG 1 -5.404 1.177 -0.300 0.00 0.00 +0.119 C ATOM 17 C LIG 1 -5.579 0.094 0.794 0.00 0.00 +0.170 C ATOM 18 O LIG 1 -6.575 -0.901 0.475 0.00 0.00 -0.371 OA ATOM 19 C LIG 1 -7.122 -0.766 -0.840 0.00 0.00 +0.175 C ATOM 20 C LIG 1 -6.035 -0.552 -1.905 0.00 0.00 +0.112 C BRANCH 15 22 ATOM 21 C LIG 1 -6.296 2.370 -3.013 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -5.039 1.561 -2.706 0.00 0.00 +0.081 C ENDBRANCH 15 22 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 7 23 ATOM 23 C LIG 1 4.247 -2.017 2.710 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 4.955 -1.675 1.379 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 6.379 -1.779 1.567 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 6.573 -2.686 1.857 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.644 -0.251 0.857 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.324 -0.110 0.213 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.904 1.303 0.147 0.00 0.00 +0.120 C ATOM 30 C LIG 1 3.566 2.117 -0.944 0.00 0.00 -0.030 A ATOM 31 C LIG 1 4.106 1.494 -2.084 0.00 0.00 -0.042 A ATOM 32 C LIG 1 4.677 2.275 -3.098 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.693 3.665 -2.994 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.144 4.286 -1.874 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.131 -0.010 -2.187 0.00 0.00 +0.051 C ATOM 36 C LIG 1 3.579 3.517 -0.856 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.249 -0.698 -1.133 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 9