REMARK Name = BDB058068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.471 1.913 -0.574 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.064 1.853 -0.449 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.795 1.450 -1.540 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -3.244 1.298 -1.444 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -3.726 1.357 -2.894 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.544 0.788 -3.674 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.338 1.320 -2.914 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.611 2.147 0.621 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 -3.614 -0.052 -0.794 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.930 -0.144 -0.405 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -5.559 0.650 -0.489 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -2.828 -0.990 -0.673 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.472 -1.345 0.229 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 -7.001 -1.262 0.071 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -7.590 -0.209 -0.169 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -7.697 -2.427 0.212 0.00 0.00 -0.328 N ATOM 17 H LIG 1 -8.706 -2.374 0.187 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -7.278 -3.264 0.601 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 -5.068 -1.421 1.711 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 -5.314 -2.773 2.339 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -4.542 -3.880 1.960 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.784 -5.135 2.519 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.796 -5.295 3.463 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.563 -4.199 3.855 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.323 -2.942 3.298 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 2.116 3.681 0.025 0.00 0.00 +0.230 C ATOM 27 N LIG 1 0.884 3.093 0.189 0.00 0.00 -0.303 N ATOM 28 H LIG 1 0.286 3.352 0.968 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.944 3.241 -0.773 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.404 4.879 0.970 0.00 0.00 +0.137 C ATOM 31 C LIG 1 1.276 5.910 0.983 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 3.760 6.303 -0.524 0.00 0.00 +0.101 C ATOM 33 N LIG 1 3.733 5.469 0.673 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 4.375 4.687 0.516 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 1.116 0.650 0.019 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 1.015 -0.570 -0.902 0.00 0.00 +0.021 C BRANCH 36 37 ATOM 37 C LIG 1 1.780 -1.778 -0.364 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 3.217 -1.592 -0.453 0.00 0.00 -0.311 N ATOM 39 H LIG 1 3.589 -0.693 -0.180 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.071 -2.675 -0.404 0.00 0.00 +0.244 C ATOM 41 O LIG 1 3.692 -3.840 -0.368 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 5.529 -2.364 -0.358 0.00 0.00 +0.037 A ATOM 43 C LIG 1 6.055 -1.173 -0.881 0.00 0.00 +0.015 A ATOM 44 C LIG 1 7.430 -0.928 -0.823 0.00 0.00 +0.030 A ATOM 45 C LIG 1 8.273 -1.879 -0.242 0.00 0.00 +0.122 A ATOM 46 C LIG 1 7.768 -3.079 0.263 0.00 0.00 +0.030 A ATOM 47 C LIG 1 6.393 -3.318 0.203 0.00 0.00 +0.015 A BRANCH 45 48 ATOM 48 S LIG 1 10.018 -1.590 -0.204 0.00 0.00 +0.147 S ATOM 49 F LIG 1 10.717 -3.020 -0.186 0.00 0.00 -0.056 F ATOM 50 O LIG 1 10.328 -0.980 1.072 0.00 0.00 -0.138 OA ATOM 51 O LIG 1 10.398 -0.992 -1.467 0.00 0.00 -0.138 OA ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15