REMARK Name = BDB053249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 1.088 0.794 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.997 0.220 1.737 0.00 0.00 +0.030 C BRANCH 2 3 ATOM 3 C LIG 1 2.482 0.245 1.383 0.00 0.00 +0.160 C BRANCH 3 4 ATOM 4 O LIG 1 2.765 -0.210 0.062 0.00 0.00 -0.378 OA BRANCH 4 5 ATOM 5 C LIG 1 2.499 -1.585 -0.223 0.00 0.00 +0.183 C BRANCH 5 6 ATOM 6 C LIG 1 3.250 -2.593 0.644 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 N LIG 1 4.693 -2.546 0.572 0.00 0.00 -0.249 N ATOM 8 N LIG 1 5.403 -3.311 1.424 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 6.686 -3.128 1.156 0.00 0.00 -0.132 NA ATOM 10 C LIG 1 6.786 -2.237 0.111 0.00 0.00 +0.107 A ATOM 11 C LIG 1 5.515 -1.846 -0.257 0.00 0.00 +0.135 A BRANCH 10 12 ATOM 12 C LIG 1 8.116 -1.816 -0.431 0.00 0.00 +0.155 C BRANCH 12 13 ATOM 13 C LIG 1 8.354 -2.665 -1.667 0.00 0.00 -0.021 A ATOM 14 C LIG 1 8.448 -4.069 -1.611 0.00 0.00 +0.006 A ATOM 15 C LIG 1 8.679 -4.818 -2.767 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.827 -4.177 -3.995 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.747 -2.788 -4.069 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.515 -2.037 -2.914 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 N LIG 1 9.135 -2.025 0.573 0.00 0.00 -0.301 N ATOM 20 H LIG 1 9.023 -2.837 1.166 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 10.306 -1.310 0.577 0.00 0.00 +0.234 C ATOM 22 O LIG 1 10.527 -0.387 -0.210 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 11.313 -1.748 1.665 0.00 0.00 +0.162 C ATOM 24 N LIG 1 12.528 -0.955 1.479 0.00 0.00 -0.285 N ATOM 25 C LIG 1 12.788 -0.122 2.658 0.00 0.00 +0.077 C ATOM 26 C LIG 1 13.338 1.279 2.384 0.00 0.00 +0.022 C ATOM 27 C LIG 1 14.862 1.402 2.351 0.00 0.00 +0.002 C ATOM 28 C LIG 1 15.678 0.245 1.788 0.00 0.00 +0.002 C ATOM 29 C LIG 1 15.568 0.016 0.284 0.00 0.00 +0.032 C ATOM 30 C LIG 1 14.236 -0.499 -0.265 0.00 0.00 +0.159 C ATOM 31 C LIG 1 11.408 -0.038 3.324 0.00 0.00 +0.025 C ATOM 32 C LIG 1 13.526 -1.493 0.677 0.00 0.00 +0.237 C ATOM 33 O LIG 1 13.815 -2.690 0.705 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 10.825 -1.421 3.074 0.00 0.00 +0.034 C BRANCH 30 35 ATOM 35 N LIG 1 13.290 0.546 -0.656 0.00 0.00 -0.303 N ATOM 36 H LIG 1 12.315 0.376 -0.395 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 13.500 1.385 -1.725 0.00 0.00 +0.230 C ATOM 38 O LIG 1 14.552 1.429 -2.359 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 12.288 2.285 -2.055 0.00 0.00 +0.137 C ATOM 40 C LIG 1 11.543 1.680 -3.240 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 12.737 3.651 -2.399 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 13.519 3.557 -3.054 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 13.210 4.369 -1.221 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 21 23 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -1.324 0.994 1.131 0.00 0.00 +0.160 C BRANCH 44 45 ATOM 45 O LIG 1 -2.113 1.986 0.482 0.00 0.00 -0.378 OA BRANCH 45 46 ATOM 46 C LIG 1 -2.145 1.972 -0.946 0.00 0.00 +0.183 C BRANCH 46 47 ATOM 47 C LIG 1 -2.788 0.731 -1.554 0.00 0.00 +0.173 C BRANCH 47 51 ATOM 48 C LIG 1 -6.151 0.094 -0.495 0.00 0.00 +0.107 A ATOM 49 N LIG 1 -6.298 1.022 -1.506 0.00 0.00 -0.132 NA ATOM 50 N LIG 1 -5.095 1.331 -1.967 0.00 0.00 -0.065 NA ATOM 51 N LIG 1 -4.198 0.634 -1.250 0.00 0.00 -0.249 N ATOM 52 C LIG 1 -4.804 -0.158 -0.324 0.00 0.00 +0.135 A BRANCH 48 53 ATOM 53 C LIG 1 -7.332 -0.460 0.240 0.00 0.00 +0.155 C BRANCH 53 54 ATOM 54 C LIG 1 -7.726 -1.723 -0.506 0.00 0.00 -0.021 A ATOM 55 C LIG 1 -7.572 -2.973 0.119 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -7.920 -4.153 -0.542 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -8.429 -4.104 -1.837 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -8.597 -2.874 -2.470 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -8.254 -1.693 -1.810 0.00 0.00 +0.006 A ENDBRANCH 53 54 BRANCH 53 61 ATOM 60 C LIG 1 -9.428 0.427 1.161 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -8.383 0.530 0.272 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -8.491 1.095 -0.562 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -9.465 -0.425 2.046 0.00 0.00 -0.274 OA BRANCH 60 74 ATOM 64 C LIG 1 -14.083 0.407 0.273 0.00 0.00 +0.159 C ATOM 65 C LIG 1 -12.576 0.663 0.099 0.00 0.00 +0.237 C ATOM 66 O LIG 1 -12.050 0.544 -1.015 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -11.839 1.012 1.210 0.00 0.00 -0.285 N ATOM 68 C LIG 1 -12.320 1.290 2.568 0.00 0.00 +0.077 C ATOM 69 C LIG 1 -11.163 2.071 3.229 0.00 0.00 +0.025 C ATOM 70 C LIG 1 -10.342 2.610 2.067 0.00 0.00 +0.034 C ATOM 71 C LIG 1 -12.630 0.049 3.423 0.00 0.00 +0.022 C ATOM 72 C LIG 1 -13.850 -0.793 3.042 0.00 0.00 +0.002 C ATOM 73 C LIG 1 -13.657 -1.633 1.780 0.00 0.00 +0.002 C ATOM 74 C LIG 1 -10.492 1.531 1.001 0.00 0.00 +0.162 C ATOM 75 C LIG 1 -14.353 -1.069 0.544 0.00 0.00 +0.032 C BRANCH 64 77 ATOM 76 C LIG 1 -15.103 2.133 -1.154 0.00 0.00 +0.230 C ATOM 77 N LIG 1 -14.726 0.814 -0.980 0.00 0.00 -0.303 N ATOM 78 H LIG 1 -14.361 0.350 -1.805 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 -15.122 2.950 -0.234 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 -15.481 2.496 -2.608 0.00 0.00 +0.137 C ATOM 81 C LIG 1 -14.204 2.760 -3.400 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C LIG 1 -17.692 3.430 -2.222 0.00 0.00 +0.101 C ATOM 83 N LIG 1 -16.324 3.711 -2.647 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -15.918 4.381 -1.986 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 64 77 ENDBRANCH 60 74 ENDBRANCH 53 61 ENDBRANCH 48 53 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 25