REMARK Name = BDB020878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.004 -0.120 1.851 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.737 -0.569 1.461 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.235 -0.516 0.086 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -1.292 -0.499 -0.059 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -1.955 -1.541 0.862 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -1.448 -1.388 2.298 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.066 -1.502 2.358 0.00 0.00 +0.109 C ATOM 8 O LIG 1 2.474 -0.436 2.954 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -1.856 0.905 0.145 0.00 0.00 +0.220 C ATOM 10 N LIG 1 -2.994 1.148 -0.592 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -3.291 0.450 -1.266 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -1.380 1.733 0.913 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.665 2.425 -0.576 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 -5.109 2.200 -0.898 0.00 0.00 +0.007 A ATOM 15 S LIG 1 -6.314 2.498 0.286 0.00 0.00 -0.100 S ATOM 16 C LIG 1 -7.568 2.026 -0.775 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -7.088 1.655 -2.011 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -5.669 1.762 -2.084 0.00 0.00 +0.013 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 5 19 ATOM 19 N LIG 1 -3.422 -1.556 0.857 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -3.879 -1.717 1.746 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -4.172 -1.737 -0.286 0.00 0.00 +0.244 C ATOM 22 O LIG 1 -3.682 -1.785 -1.409 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.646 -1.857 -0.110 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -6.317 -1.280 0.978 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -7.705 -1.400 1.086 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -8.415 -2.086 0.106 0.00 0.00 +0.123 A ATOM 27 F LIG 1 -9.745 -2.193 0.210 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -7.766 -2.653 -0.984 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -6.379 -2.535 -1.096 0.00 0.00 +0.016 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 1 30 ATOM 30 C LIG 1 2.879 0.762 0.908 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 N LIG 1 2.117 1.974 0.456 0.00 0.00 -0.292 NA ATOM 32 C LIG 1 1.687 2.768 1.618 0.00 0.00 +0.106 C BRANCH 31 33 ATOM 33 C LIG 1 2.777 2.781 -0.593 0.00 0.00 +0.057 C ATOM 34 C LIG 1 1.810 3.808 -1.226 0.00 0.00 +0.019 C ATOM 35 C LIG 1 2.467 4.540 -2.397 0.00 0.00 +0.002 C ATOM 36 C LIG 1 3.769 5.214 -1.974 0.00 0.00 +0.000 C ATOM 37 C LIG 1 4.731 4.224 -1.325 0.00 0.00 +0.002 C ATOM 38 C LIG 1 4.080 3.479 -0.158 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 C LIG 1 3.516 -0.098 -0.214 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 4.365 -1.282 0.281 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 3.595 -2.605 0.359 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 4.469 -3.776 0.838 0.00 0.00 +0.084 C BRANCH 42 44 ATOM 43 C LIG 1 5.238 -4.581 -1.329 0.00 0.00 +0.104 C ATOM 44 N LIG 1 5.633 -4.061 -0.019 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 6.521 -5.018 0.646 0.00 0.00 +0.104 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 1 30 TORSDOF 13