REMARK Name = BDB020277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.758 0.250 0.171 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.396 -0.518 0.419 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.637 0.250 0.720 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.217 0.793 -0.602 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.504 -0.356 -1.488 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.793 -0.880 -1.452 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.714 -0.336 -0.850 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.339 -1.209 -1.772 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.671 -1.675 -0.451 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.711 1.480 0.096 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.526 1.248 1.897 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.569 2.144 2.016 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.453 1.928 1.574 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.638 1.179 2.747 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.627 3.034 3.153 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.679 4.060 2.886 0.00 0.00 +0.007 A ATOM 17 S LIG 1 5.289 3.808 3.415 0.00 0.00 -0.100 S ATOM 18 C LIG 1 5.806 5.300 2.759 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.777 5.979 2.146 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.548 5.263 2.217 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.099 -0.525 0.025 0.00 0.00 +0.144 C BRANCH 21 27 ATOM 22 C LIG 1 -4.572 -2.752 5.046 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -5.384 -2.111 3.948 0.00 0.00 +0.212 C ATOM 24 N LIG 1 -4.699 -1.294 3.059 0.00 0.00 -0.302 N ATOM 25 C LIG 1 -3.276 -0.980 3.173 0.00 0.00 +0.108 C ATOM 26 C LIG 1 -2.888 0.248 2.357 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -3.249 0.115 0.858 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -4.567 -0.681 0.682 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -5.426 -0.692 1.942 0.00 0.00 +0.108 C ATOM 30 O LIG 1 -6.595 -2.320 3.871 0.00 0.00 -0.276 OA ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 N LIG 1 -2.462 -0.760 -1.401 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -1.961 -1.578 -1.736 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.292 0.345 -2.362 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -2.368 -0.223 -3.802 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -3.777 -0.155 -4.378 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.267 1.290 -4.483 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -3.622 2.221 -3.454 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.312 1.482 -2.157 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 6 39 ATOM 39 O LIG 1 3.901 -2.074 -2.152 0.00 0.00 -0.410 OA BRANCH 39 40 ATOM 40 C LIG 1 5.147 -2.687 -1.997 0.00 0.00 +0.151 A ATOM 41 C LIG 1 5.386 -3.559 -0.931 0.00 0.00 +0.083 A ATOM 42 CL LIG 1 4.170 -3.892 0.247 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 6.627 -4.186 -0.822 0.00 0.00 +0.024 A ATOM 44 C LIG 1 7.615 -3.947 -1.782 0.00 0.00 +0.002 A ATOM 45 C LIG 1 7.361 -3.088 -2.854 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.121 -2.459 -2.970 0.00 0.00 +0.048 A ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 9