REMARK Name = BDB057107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.254 -0.410 -0.232 0.00 0.00 +0.000 C ATOM 2 C LIG 1 -0.830 -0.370 -0.747 0.00 0.00 +0.000 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.162 -0.662 1.377 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.606 0.585 1.064 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.312 0.669 0.546 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.562 -0.490 0.343 0.00 0.00 +0.000 A ATOM 7 C LIG 1 2.099 -1.733 0.673 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.395 -1.820 1.185 0.00 0.00 +0.000 A BRANCH 3 9 ATOM 9 C LIG 1 5.596 -0.776 1.850 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 6.559 -1.050 0.681 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 6.846 0.229 -0.144 0.00 0.00 +0.000 C ATOM 12 N LIG 1 7.590 0.077 -1.336 0.00 0.00 +0.000 N ATOM 13 C LIG 1 7.969 1.322 -2.069 0.00 0.00 +0.000 C ATOM 14 C LIG 1 6.759 1.751 -2.914 0.00 0.00 +0.000 C ATOM 15 SI LIG 1 6.124 0.022 -3.570 0.00 0.00 +0.000 Si ATOM 16 C LIG 1 6.674 -0.285 -5.309 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.315 -0.212 -3.264 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.208 -0.987 -2.284 0.00 0.00 +0.000 C ATOM 19 O LIG 1 6.568 1.346 0.294 0.00 0.00 +0.000 OA BRANCH 13 20 ATOM 20 C LIG 1 8.640 2.426 -1.225 0.00 0.00 +0.000 C ATOM 21 N LIG 1 9.478 1.906 -0.262 0.00 0.00 +0.000 N ATOM 22 H LIG 1 9.439 0.903 -0.124 0.00 0.00 +0.000 HD ATOM 23 O LIG 1 8.566 3.620 -1.487 0.00 0.00 +0.000 OA BRANCH 21 24 ATOM 24 C LIG 1 10.098 2.709 0.773 0.00 0.00 +0.000 C ATOM 25 C LIG 1 10.126 1.876 2.042 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.287 1.197 2.454 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.232 0.365 3.584 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.043 0.209 4.298 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.898 0.887 3.893 0.00 0.00 +0.000 A ATOM 30 C LIG 1 12.608 1.388 1.742 0.00 0.00 +0.000 C ATOM 31 C LIG 1 12.476 1.991 0.345 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.936 1.712 2.773 0.00 0.00 +0.000 A ATOM 33 C LIG 1 11.497 3.161 0.339 0.00 0.00 +0.000 C ENDBRANCH 21 24 ENDBRANCH 13 20 ENDBRANCH 10 11 BRANCH 10 35 ATOM 34 C LIG 1 8.388 -2.729 0.780 0.00 0.00 +0.000 C ATOM 35 N LIG 1 7.862 -1.516 1.172 0.00 0.00 +0.000 N ATOM 36 H LIG 1 8.472 -0.840 1.622 0.00 0.00 +0.000 HD ATOM 37 O LIG 1 7.720 -3.572 0.185 0.00 0.00 +0.000 OA BRANCH 34 38 ATOM 38 C LIG 1 9.868 -2.961 1.192 0.00 0.00 +0.000 C ATOM 39 C LIG 1 10.791 -2.037 0.406 0.00 0.00 +0.000 C BRANCH 38 41 ATOM 40 C LIG 1 11.134 -4.911 1.899 0.00 0.00 +0.000 C ATOM 41 N LIG 1 10.240 -4.362 0.893 0.00 0.00 +0.000 NA ATOM 42 H LIG 1 9.383 -4.921 0.855 0.00 0.00 +0.000 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 10 35 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 1 6 BRANCH 2 43 ATOM 43 C LIG 1 -2.111 -0.363 -1.410 0.00 0.00 +0.000 C ATOM 44 N LIG 1 -2.999 0.596 -0.984 0.00 0.00 +0.000 N ATOM 45 H LIG 1 -2.710 1.217 -0.236 0.00 0.00 +0.000 HD ATOM 46 O LIG 1 -2.349 -1.198 -2.270 0.00 0.00 +0.000 OA BRANCH 44 47 ATOM 47 C LIG 1 -4.303 0.734 -1.593 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.093 1.946 -1.104 0.00 0.00 +0.000 C ATOM 49 N LIG 1 -6.471 1.571 -1.331 0.00 0.00 +0.000 N ATOM 50 C LIG 1 -7.468 2.520 -1.332 0.00 0.00 +0.000 C ATOM 51 O LIG 1 -7.206 3.719 -1.175 0.00 0.00 +0.000 OA ATOM 52 C LIG 1 -6.634 0.127 -1.171 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -5.228 -0.463 -1.318 0.00 0.00 +0.000 C BRANCH 52 54 ATOM 54 C LIG 1 -7.171 -0.217 0.237 0.00 0.00 +0.000 C ATOM 55 N LIG 1 -7.642 -1.508 0.360 0.00 0.00 +0.000 N ATOM 56 H LIG 1 -7.429 -2.196 -0.350 0.00 0.00 +0.000 HD ATOM 57 O LIG 1 -7.163 0.586 1.172 0.00 0.00 +0.000 OA BRANCH 55 58 ATOM 58 C LIG 1 -8.261 -1.983 1.591 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -9.175 -3.172 1.332 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -9.291 -4.214 2.275 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -10.146 -5.298 2.009 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -10.898 -5.344 0.836 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -10.823 -4.296 -0.077 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -8.500 -4.226 3.563 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -7.805 -2.905 3.876 0.00 0.00 +0.000 C ATOM 66 C LIG 1 -9.977 -3.215 0.174 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -7.173 -2.320 2.624 0.00 0.00 +0.000 C ENDBRANCH 55 58 ENDBRANCH 52 54 BRANCH 50 68 ATOM 68 C LIG 1 -8.935 2.071 -1.545 0.00 0.00 +0.000 C BRANCH 68 69 ATOM 69 C LIG 1 -9.449 2.300 -3.000 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -8.670 1.411 -3.987 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -9.315 3.768 -3.449 0.00 0.00 +0.000 C ATOM 72 C LIG 1 -10.938 1.907 -3.096 0.00 0.00 +0.000 C ENDBRANCH 68 69 BRANCH 68 73 ATOM 73 N LIG 1 -9.712 2.829 -0.562 0.00 0.00 +0.000 N ATOM 74 H LIG 1 -9.348 3.758 -0.365 0.00 0.00 +0.000 HD ATOM 75 C LIG 1 -10.526 2.208 0.354 0.00 0.00 +0.000 C ATOM 76 O LIG 1 -10.783 1.004 0.282 0.00 0.00 +0.000 OA BRANCH 75 77 ATOM 77 C LIG 1 -11.162 3.104 1.451 0.00 0.00 +0.000 C ATOM 78 C LIG 1 -10.556 4.495 1.639 0.00 0.00 +0.000 C BRANCH 77 79 ATOM 79 N LIG 1 -11.236 2.357 2.732 0.00 0.00 +0.000 NA ATOM 80 H LIG 1 -11.680 1.456 2.519 0.00 0.00 +0.000 HD ATOM 81 C LIG 1 -9.930 2.073 3.321 0.00 0.00 +0.000 C ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 68 73 ENDBRANCH 50 68 ENDBRANCH 44 47 ENDBRANCH 2 43 TORSDOF 18