REMARK Name = BDB055137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 -1.115 -0.357 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.486 -0.125 0.737 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.714 1.297 0.216 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -2.383 2.217 1.245 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 -3.888 1.992 1.397 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 N LIG 1 -4.603 2.300 0.176 0.00 0.00 -0.313 N ATOM 7 H LIG 1 -4.223 3.015 -0.433 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -5.943 1.987 0.022 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -6.608 1.422 0.890 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.543 2.463 -1.327 0.00 0.00 +0.189 C BRANCH 10 11 ATOM 11 C LIG 1 -6.896 3.942 -1.294 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -6.510 4.775 -2.355 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.863 6.127 -2.363 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.614 6.657 -1.316 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.017 5.841 -0.262 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.662 4.491 -0.250 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 N LIG 1 -7.734 1.701 -1.655 0.00 0.00 -0.299 N ATOM 18 H LIG 1 -8.497 1.749 -0.994 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -7.688 0.557 -2.413 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -6.663 0.177 -2.977 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -9.062 -0.103 -2.666 0.00 0.00 +0.162 C ATOM 22 N LIG 1 -10.111 0.313 -1.720 0.00 0.00 -0.285 N ATOM 23 C LIG 1 -11.056 1.244 -2.337 0.00 0.00 +0.077 C ATOM 24 C LIG 1 -11.303 2.503 -1.505 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -12.216 2.287 -0.300 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -11.733 1.286 0.765 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -11.639 -0.145 0.208 0.00 0.00 +0.164 C ATOM 28 C LIG 1 -10.411 1.591 -3.685 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -10.339 -0.424 -0.578 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -9.543 -1.284 -0.192 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 -9.609 0.341 -4.025 0.00 0.00 +0.034 C BRANCH 27 32 ATOM 32 N LIG 1 -11.720 -1.140 1.278 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -10.872 -1.673 1.462 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -12.935 -1.570 1.781 0.00 0.00 +0.231 C ATOM 35 O LIG 1 -13.994 -1.080 1.397 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -12.807 -2.730 2.804 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -13.897 -2.726 3.802 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -13.642 -3.337 4.575 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -15.197 -3.142 3.295 0.00 0.00 +0.101 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 -12.573 -4.059 2.066 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -12.265 -5.222 3.001 0.00 0.00 +0.006 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 32 BRANCH 26 42 ATOM 42 C LIG 1 -10.451 1.714 1.496 0.00 0.00 +0.161 C BRANCH 42 43 ATOM 43 O LIG 1 -10.581 3.040 1.995 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -9.854 3.172 2.630 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 19 21 ENDBRANCH 10 17 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 0.143 -0.716 -1.202 0.00 0.00 +0.002 C BRANCH 45 46 ATOM 46 C LIG 1 1.448 -0.507 -0.432 0.00 0.00 +0.019 C BRANCH 46 47 ATOM 47 C LIG 1 1.950 -1.770 0.267 0.00 0.00 +0.104 C BRANCH 47 49 ATOM 48 C LIG 1 4.399 -1.747 -0.061 0.00 0.00 +0.238 C ATOM 49 N LIG 1 3.301 -1.594 0.764 0.00 0.00 -0.313 N ATOM 50 H LIG 1 3.426 -1.109 1.647 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 4.309 -2.139 -1.226 0.00 0.00 -0.273 OA BRANCH 48 52 ATOM 52 C LIG 1 5.760 -1.380 0.579 0.00 0.00 +0.189 C BRANCH 52 53 ATOM 53 C LIG 1 5.867 0.102 0.893 0.00 0.00 -0.018 A ATOM 54 C LIG 1 5.458 1.083 -0.024 0.00 0.00 +0.006 A ATOM 55 C LIG 1 5.573 2.439 0.290 0.00 0.00 +0.000 A ATOM 56 C LIG 1 6.112 2.832 1.514 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.542 1.869 2.424 0.00 0.00 +0.000 A ATOM 58 C LIG 1 6.424 0.514 2.115 0.00 0.00 +0.006 A ENDBRANCH 52 53 BRANCH 52 60 ATOM 59 C LIG 1 8.078 -2.112 0.090 0.00 0.00 +0.234 C ATOM 60 N LIG 1 6.811 -1.796 -0.337 0.00 0.00 -0.299 N ATOM 61 H LIG 1 6.548 -1.876 -1.313 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 8.416 -2.067 1.273 0.00 0.00 -0.274 OA BRANCH 59 70 ATOM 63 C LIG 1 12.503 -1.544 0.185 0.00 0.00 +0.164 C ATOM 64 C LIG 1 12.632 -2.370 1.485 0.00 0.00 +0.044 C ATOM 65 C LIG 1 12.605 -3.897 1.255 0.00 0.00 +0.010 C ATOM 66 C LIG 1 11.392 -4.529 0.555 0.00 0.00 +0.023 C ATOM 67 C LIG 1 11.066 -3.892 -0.793 0.00 0.00 +0.077 C ATOM 68 C LIG 1 10.066 -4.696 -1.629 0.00 0.00 +0.025 C ATOM 69 C LIG 1 8.711 -4.093 -1.291 0.00 0.00 +0.034 C ATOM 70 C LIG 1 9.012 -2.616 -1.028 0.00 0.00 +0.162 C ATOM 71 N LIG 1 10.415 -2.603 -0.621 0.00 0.00 -0.285 N ATOM 72 C LIG 1 11.060 -1.427 -0.330 0.00 0.00 +0.237 C ATOM 73 O LIG 1 10.512 -0.329 -0.460 0.00 0.00 -0.274 OA BRANCH 63 75 ATOM 74 C LIG 1 14.333 0.142 0.240 0.00 0.00 +0.231 C ATOM 75 N LIG 1 13.001 -0.177 0.364 0.00 0.00 -0.302 N ATOM 76 H LIG 1 12.299 0.560 0.369 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 15.197 -0.706 0.020 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 14.639 1.657 0.348 0.00 0.00 +0.140 C BRANCH 78 79 ATOM 79 N LIG 1 15.994 1.822 0.902 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 16.657 1.290 0.332 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 16.417 3.201 1.049 0.00 0.00 +0.101 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 82 C LIG 1 15.328 1.910 -2.127 0.00 0.00 +0.006 C ATOM 83 C LIG 1 14.373 2.328 -1.013 0.00 0.00 +0.025 C ENDBRANCH 78 83 ENDBRANCH 74 78 ENDBRANCH 63 75 BRANCH 64 84 ATOM 84 C LIG 1 11.717 -1.881 2.623 0.00 0.00 +0.161 C BRANCH 84 85 ATOM 85 O LIG 1 10.546 -2.657 2.790 0.00 0.00 -0.395 OA ATOM 86 H LIG 1 9.862 -2.339 2.162 0.00 0.00 +0.209 HD ENDBRANCH 84 85 ENDBRANCH 64 84 ENDBRANCH 59 70 ENDBRANCH 52 60 ENDBRANCH 48 52 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 29