REMARK Name = BDB045721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.003 2.711 -0.887 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.843 3.733 -0.444 0.00 0.00 +0.306 C ATOM 3 N LIG 1 -0.383 5.008 -0.692 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.597 5.088 -0.903 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.903 3.483 0.126 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.064 6.226 -0.473 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -2.422 6.315 -0.157 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.018 7.565 0.030 0.00 0.00 +0.044 A ATOM 9 CL LIG 1 -4.694 7.662 0.417 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.279 8.736 -0.099 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -0.931 8.648 -0.422 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 0.001 10.085 -0.593 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -0.323 7.406 -0.612 0.00 0.00 +0.043 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 1.173 2.875 -1.756 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 2.484 3.098 -0.982 0.00 0.00 +0.054 C BRANCH 15 19 ATOM 16 C LIG 1 3.719 -0.532 1.009 0.00 0.00 +0.009 A ATOM 17 C LIG 1 4.006 -0.338 -0.344 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.630 0.847 -0.981 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.973 1.859 -0.271 0.00 0.00 -0.046 A ATOM 20 C LIG 1 2.728 1.679 1.096 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.102 0.493 1.731 0.00 0.00 +0.015 A BRANCH 16 22 ATOM 22 S LIG 1 4.130 -2.057 1.840 0.00 0.00 -0.108 S BRANCH 22 24 ATOM 23 C LIG 1 2.885 -4.493 2.038 0.00 0.00 +0.034 C ATOM 24 C LIG 1 2.788 -3.199 1.218 0.00 0.00 +0.112 C ATOM 25 C LIG 1 1.398 -2.584 1.405 0.00 0.00 +0.034 C BRANCH 24 26 ATOM 26 C LIG 1 3.049 -3.556 -0.252 0.00 0.00 +0.321 C ATOM 27 O LIG 1 2.179 -3.715 -1.097 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 4.362 -3.736 -0.552 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 4.935 -3.520 0.214 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 30 ATOM 30 C LIG 1 -0.414 1.333 -0.588 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 -1.397 0.771 -1.621 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 -1.770 -0.653 -1.289 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -0.942 -1.713 -1.669 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -1.262 -3.026 -1.311 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -2.414 -3.317 -0.562 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -3.242 -2.244 -0.194 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -2.924 -0.928 -0.548 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 -2.735 -4.700 -0.166 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -2.723 -5.747 -1.104 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -3.022 -7.059 -0.727 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.341 -7.349 0.597 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.359 -6.329 1.544 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.059 -5.017 1.165 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12