REMARK Name = BDB013923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.498 1.222 -0.822 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.098 1.132 -0.234 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.971 1.190 1.000 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.007 0.994 -1.090 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.034 0.922 -2.537 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.014 1.488 -3.383 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.887 1.327 -4.792 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.167 0.636 -5.376 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.130 0.083 -4.560 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.221 2.323 -3.018 0.00 0.00 +0.039 C ATOM 11 C LIG 1 1.026 0.227 -3.174 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.565 2.541 -1.565 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.780 0.909 0.113 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.449 1.191 0.290 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.046 1.296 1.217 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.270 0.773 -1.009 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.624 0.859 1.414 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -5.004 -0.029 2.493 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.240 -0.913 0.822 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -7.033 0.503 1.107 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -7.286 1.025 0.262 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.289 0.874 -0.404 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.782 -0.497 0.069 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.106 -0.571 0.633 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.613 -1.825 1.060 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.904 -1.932 1.607 0.00 0.00 +0.023 A ATOM 27 C LIG 1 5.726 -0.811 1.753 0.00 0.00 +0.060 A ATOM 28 C LIG 1 5.247 0.433 1.349 0.00 0.00 +0.015 A ATOM 29 C LIG 1 2.831 -2.973 0.934 0.00 0.00 +0.012 A ATOM 30 C LIG 1 1.546 -2.902 0.407 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.963 0.547 0.801 0.00 0.00 +0.010 A ATOM 32 C LIG 1 1.010 -1.677 0.001 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 7.080 -0.999 2.339 0.00 0.00 +0.339 C ATOM 34 O LIG 1 7.513 -2.082 2.701 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 7.743 0.183 2.405 0.00 0.00 -0.464 OA ATOM 36 C LIG 1 9.056 0.081 2.957 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 27 33 BRANCH 32 37 ATOM 37 O LIG 1 -0.247 -1.639 -0.543 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.237 -2.318 0.231 0.00 0.00 +0.277 C ENDBRANCH 32 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8