REMARK Name = BDB025569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 -0.352 1.065 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.591 -0.822 0.344 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.687 -0.002 0.181 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -2.712 1.108 0.717 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.379 -2.167 -0.177 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.057 -2.533 0.216 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.332 -1.633 1.420 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.420 1.262 0.845 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.479 1.180 1.849 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.458 0.545 0.160 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.339 0.573 -1.063 0.00 0.00 -0.274 OA BRANCH 8 19 ATOM 12 C LIG 1 5.676 -0.285 -1.430 0.00 0.00 -0.009 A ATOM 13 C LIG 1 5.477 -0.217 -0.046 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.431 0.546 0.512 0.00 0.00 -0.042 A ATOM 15 C LIG 1 4.252 0.514 2.013 0.00 0.00 +0.035 C ATOM 16 C LIG 1 4.024 1.839 2.754 0.00 0.00 +0.005 C ATOM 17 C LIG 1 4.047 3.110 1.918 0.00 0.00 +0.002 C ATOM 18 C LIG 1 2.841 3.294 0.994 0.00 0.00 +0.027 C ATOM 19 C LIG 1 2.400 2.084 0.152 0.00 0.00 +0.103 C ATOM 20 C LIG 1 3.563 1.248 -0.351 0.00 0.00 -0.024 A ATOM 21 C LIG 1 3.770 1.167 -1.740 0.00 0.00 +0.006 A ATOM 22 C LIG 1 4.817 0.415 -2.275 0.00 0.00 +0.009 A BRANCH 12 25 ATOM 23 C LIG 1 8.581 0.698 -2.401 0.00 0.00 +0.067 C ATOM 24 C LIG 1 8.028 -0.682 -2.411 0.00 0.00 +0.053 A ATOM 25 C LIG 1 6.769 -1.075 -1.981 0.00 0.00 +0.042 A ATOM 26 S LIG 1 6.584 -2.769 -2.187 0.00 0.00 -0.075 S ATOM 27 C LIG 1 8.171 -2.846 -2.823 0.00 0.00 +0.156 A ATOM 28 N LIG 1 8.829 -1.710 -2.887 0.00 0.00 -0.252 NA ENDBRANCH 12 25 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 0.198 -3.893 0.588 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 0.071 -4.434 -0.211 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -3.870 -0.525 -0.648 0.00 0.00 +0.200 C BRANCH 31 32 ATOM 32 N LIG 1 -4.886 -1.051 0.253 0.00 0.00 -0.239 N ATOM 33 N LIG 1 -5.363 -2.300 0.059 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.275 -2.531 0.996 0.00 0.00 -0.134 NA ATOM 35 C LIG 1 -6.351 -1.421 1.784 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -5.461 -0.472 1.346 0.00 0.00 +0.134 A BRANCH 35 37 ATOM 37 C LIG 1 -7.294 -1.280 2.999 0.00 0.00 +0.041 C ATOM 38 C LIG 1 -8.192 -0.074 3.109 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.780 -1.416 2.783 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.404 0.480 -1.728 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -3.234 0.923 -2.636 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -5.077 1.740 -1.153 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -5.443 -0.232 -2.628 0.00 0.00 +0.013 C ENDBRANCH 31 40 ENDBRANCH 3 31 TORSDOF 8