REMARK Name = BDB048398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.707 -1.289 -0.196 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.367 -1.116 0.778 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.087 -1.150 1.751 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.586 -0.598 0.408 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.855 -0.344 -0.767 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.565 -0.346 1.579 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.866 0.036 1.060 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.994 1.009 0.776 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.783 -0.885 0.603 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.664 -2.096 0.784 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.947 -0.255 -0.194 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 7.026 -1.217 -0.393 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.749 -2.117 -0.787 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 8.152 -1.214 0.399 0.00 0.00 +0.234 C ATOM 15 O LIG 1 8.349 -0.387 1.286 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 9.145 -2.360 0.104 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 N LIG 1 10.463 -1.911 0.552 0.00 0.00 -0.302 N ATOM 18 H LIG 1 10.536 -1.530 1.493 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 11.364 -1.348 -0.329 0.00 0.00 +0.230 C ATOM 20 O LIG 1 11.239 -1.413 -1.548 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 12.512 -0.571 0.369 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 12.703 -1.080 1.746 0.00 0.00 -0.320 NA ATOM 23 H LIG 1 13.396 -0.496 2.216 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 13.110 -2.015 1.692 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 13.798 -0.657 -0.476 0.00 0.00 +0.031 C BRANCH 25 26 ATOM 26 C LIG 1 15.014 0.124 0.063 0.00 0.00 -0.015 C ATOM 27 C LIG 1 14.722 1.616 0.234 0.00 0.00 +0.007 C ATOM 28 C LIG 1 16.210 -0.065 -0.877 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 29 ATOM 29 C LIG 1 8.736 -3.621 0.851 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 7.787 -4.420 0.011 0.00 0.00 +0.307 C ATOM 31 O LIG 1 6.943 -3.980 -0.754 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 7.922 -5.747 0.195 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 7.225 -6.142 -0.369 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 34 ATOM 34 C LIG 1 5.466 0.320 -1.532 0.00 0.00 +0.043 C BRANCH 34 35 ATOM 35 C LIG 1 4.909 -0.725 -2.503 0.00 0.00 +0.123 C BRANCH 35 36 ATOM 36 C LIG 1 4.413 -0.070 -3.762 0.00 0.00 +0.305 C ATOM 37 O LIG 1 4.437 1.117 -4.041 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 3.913 -0.963 -4.641 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 3.654 -0.399 -5.401 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 11 34 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 40 ATOM 40 C LIG 1 2.037 0.697 2.581 0.00 0.00 +0.043 C BRANCH 40 41 ATOM 41 C LIG 1 1.560 2.031 1.997 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 2.675 2.984 1.659 0.00 0.00 +0.305 C ATOM 43 O LIG 1 3.779 2.694 1.233 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.323 4.269 1.843 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 3.102 4.788 1.553 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 6 40 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 48 ATOM 46 N LIG 1 -2.042 0.132 -1.706 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -1.835 -0.583 -2.391 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -1.323 0.088 -0.525 0.00 0.00 +0.236 C ATOM 49 O LIG 1 -1.244 1.065 0.226 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -2.461 1.410 -2.269 0.00 0.00 +0.200 C BRANCH 50 53 ATOM 51 N LIG 1 -3.522 2.367 -0.275 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -2.613 2.137 0.137 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -3.684 2.051 -1.601 0.00 0.00 +0.231 C ATOM 54 O LIG 1 -4.708 2.316 -2.226 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 -4.392 3.262 0.490 0.00 0.00 +0.159 C BRANCH 55 58 ATOM 56 N LIG 1 -6.353 1.806 0.011 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -5.949 1.701 -0.922 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 -5.752 2.652 0.904 0.00 0.00 +0.234 C ATOM 59 O LIG 1 -6.335 3.042 1.916 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -7.695 1.271 0.223 0.00 0.00 +0.163 C BRANCH 60 63 ATOM 61 N LIG 1 -8.955 -0.755 -0.422 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -9.710 -0.341 0.117 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -7.875 0.056 -0.713 0.00 0.00 +0.234 C ATOM 64 O LIG 1 -7.105 -0.186 -1.645 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 -9.345 -1.816 -1.347 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 -10.395 -1.236 -2.313 0.00 0.00 +0.231 C ATOM 67 O LIG 1 -11.171 -0.334 -2.010 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -10.481 -1.835 -3.538 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -11.113 -1.387 -4.187 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -9.677 -2.309 -3.938 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C LIG 1 -9.940 -3.027 -0.612 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 72 C LIG 1 -9.585 -5.292 0.422 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -8.884 -4.041 -0.115 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -7.959 -3.470 0.962 0.00 0.00 +0.007 C ENDBRANCH 71 73 ENDBRANCH 65 71 ENDBRANCH 61 65 ENDBRANCH 60 63 BRANCH 60 75 ATOM 75 C LIG 1 -8.774 2.341 -0.038 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 -9.998 2.195 0.839 0.00 0.00 -0.045 A ATOM 77 C LIG 1 -9.894 2.296 2.234 0.00 0.00 +0.004 A ATOM 78 C LIG 1 -11.023 2.156 3.042 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -12.269 1.922 2.466 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.387 1.843 1.081 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -11.260 1.986 0.272 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 60 75 ENDBRANCH 56 60 ENDBRANCH 55 58 BRANCH 55 82 ATOM 82 C LIG 1 -4.570 4.626 -0.199 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 -5.212 5.670 0.716 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 -5.192 7.050 0.105 0.00 0.00 +0.305 C ATOM 85 O LIG 1 -4.594 7.362 -0.914 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 -5.904 7.945 0.831 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 -6.348 7.553 1.607 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 55 82 ENDBRANCH 51 55 ENDBRANCH 50 53 ENDBRANCH 46 50 ENDBRANCH 1 48 BRANCH 1 88 ATOM 88 C LIG 1 -1.810 -2.218 0.351 0.00 0.00 +0.141 C ATOM 89 C LIG 1 -1.373 -3.680 0.336 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 -2.099 -1.876 1.717 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 -2.927 -1.355 1.722 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 1 88 TORSDOF 41