REMARK Name = BDB059854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 -4.695 0.595 2.772 0.00 0.00 +0.236 C ATOM 2 N UNK A 3 -4.311 1.739 2.102 0.00 0.00 -0.302 N ATOM 3 H UNK A 3 -4.707 1.875 1.183 0.00 0.00 +0.150 HD ATOM 4 O UNK A 3 -4.506 0.441 3.977 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 3 -5.202 -0.547 1.901 0.00 0.00 +0.184 C BRANCH 5 7 ATOM 6 C UNK A 2 -4.126 -2.453 0.774 0.00 0.00 +0.234 C ATOM 7 N UNK A 3 -4.093 -1.504 1.774 0.00 0.00 -0.301 N ATOM 8 H UNK A 3 -3.736 -1.810 2.671 0.00 0.00 +0.150 HD ATOM 9 O UNK A 2 -4.995 -2.466 -0.091 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C UNK A 2 -3.031 -3.554 0.874 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C UNK A 1 -2.822 -4.208 -1.631 0.00 0.00 +0.234 C ATOM 12 N UNK A 2 -2.987 -4.440 -0.296 0.00 0.00 -0.302 N ATOM 13 H UNK A 2 -3.212 -5.415 -0.132 0.00 0.00 +0.150 HD ATOM 14 O UNK A 1 -2.777 -5.220 -2.342 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C UNK A 1 -2.687 -2.783 -2.223 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C UNK A 1 -2.803 -2.701 -3.769 0.00 0.00 +0.018 C ATOM 17 C UNK A 1 -4.160 -3.135 -4.336 0.00 0.00 +0.006 C ATOM 18 C UNK A 1 -3.845 -3.413 -5.795 0.00 0.00 +0.000 C ATOM 19 C UNK A 1 -2.495 -4.124 -5.738 0.00 0.00 +0.000 C ATOM 20 C UNK A 1 -1.745 -3.470 -4.576 0.00 0.00 +0.006 C ENDBRANCH 15 16 BRANCH 15 22 ATOM 21 C UNK A 1 -1.316 -0.803 -1.696 0.00 0.00 +0.234 C ATOM 22 N UNK A 1 -1.411 -2.178 -1.810 0.00 0.00 -0.302 N ATOM 23 H UNK A 1 -0.578 -2.697 -2.054 0.00 0.00 +0.150 HD ATOM 24 O UNK A 1 -2.285 -0.051 -1.792 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C UNK A 1 0.109 -0.263 -1.481 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N UNK A 1 0.302 0.797 -2.453 0.00 0.00 -0.302 N ATOM 27 H UNK A 1 -0.409 0.894 -3.172 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 1.542 1.320 -2.750 0.00 0.00 +0.234 C ATOM 29 O UNK A 1 2.531 1.092 -2.054 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C UNK A 1 1.596 2.081 -4.097 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N UNK A 1 0.266 2.598 -4.428 0.00 0.00 -0.300 N ATOM 32 H UNK A 1 -0.316 2.972 -3.685 0.00 0.00 +0.150 HD ATOM 33 C UNK A 0 -0.234 2.458 -5.702 0.00 0.00 +0.245 C ATOM 34 O UNK A 0 0.464 2.109 -6.653 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C UNK A 0 -1.684 2.708 -5.893 0.00 0.00 +0.037 A ATOM 36 C UNK A 0 -2.351 1.972 -6.882 0.00 0.00 +0.014 A ATOM 37 C UNK A 0 -3.725 2.120 -7.070 0.00 0.00 +0.016 A ATOM 38 C UNK A 0 -4.429 3.011 -6.261 0.00 0.00 +0.018 A ATOM 39 BR UNK A 0 -6.307 3.165 -6.463 0.00 0.00 -0.050 Br ATOM 40 C UNK A 0 -3.774 3.771 -5.301 0.00 0.00 +0.016 A ATOM 41 C UNK A 0 -2.396 3.632 -5.124 0.00 0.00 +0.014 A ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C UNK A 1 2.682 3.163 -4.106 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C UNK A 1 3.895 2.725 -4.908 0.00 0.00 -0.045 A ATOM 44 C UNK A 1 4.942 1.999 -4.318 0.00 0.00 +0.004 A ATOM 45 C UNK A 1 6.025 1.573 -5.089 0.00 0.00 +0.000 A ATOM 46 C UNK A 1 6.069 1.856 -6.454 0.00 0.00 +0.000 A ATOM 47 C UNK A 1 5.029 2.559 -7.049 0.00 0.00 +0.000 A ATOM 48 C UNK A 1 3.946 2.996 -6.282 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 50 ATOM 49 C UNK A 1 -0.586 1.219 0.512 0.00 0.00 +0.006 C ATOM 50 C UNK A 1 0.339 0.135 -0.020 0.00 0.00 +0.028 C ENDBRANCH 25 50 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 51 ATOM 51 C UNK A 2 -1.625 -3.110 1.290 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 2 -0.864 -4.186 2.087 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C UNK A 2 0.517 -4.546 1.525 0.00 0.00 -0.018 C BRANCH 53 54 ATOM 54 C UNK A 2 0.457 -5.274 0.176 0.00 0.00 -0.076 C BRANCH 54 55 ATOM 55 N UNK A 2 1.852 -5.718 -0.340 0.00 0.00 +0.374 N ATOM 56 C UNK A 2 2.437 -6.823 0.543 0.00 0.00 -0.093 C ATOM 57 C UNK A 2 1.673 -6.287 -1.760 0.00 0.00 -0.093 C ATOM 58 C UNK A 2 2.856 -4.570 -0.405 0.00 0.00 -0.093 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 10 51 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 59 ATOM 59 C UNK A 3 -6.424 -1.216 2.581 0.00 0.00 +0.187 C BRANCH 59 60 ATOM 60 O UNK A 3 -6.030 -1.935 3.757 0.00 0.00 -0.393 OA ATOM 61 H UNK A 3 -5.713 -1.261 4.393 0.00 0.00 +0.209 HD ENDBRANCH 59 60 ENDBRANCH 5 59 ENDBRANCH 1 5 BRANCH 2 62 ATOM 62 C UNK A 3 -3.982 2.962 2.850 0.00 0.00 +0.159 C BRANCH 62 63 ATOM 63 C UNK A 3 -4.027 4.140 1.853 0.00 0.00 +0.234 C ATOM 64 N UNK A 3 -2.929 4.291 1.034 0.00 0.00 -0.302 N ATOM 65 H UNK A 3 -2.123 3.694 1.171 0.00 0.00 +0.150 HD ATOM 66 O UNK A 3 -5.056 4.788 1.642 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C UNK A 3 -2.744 5.441 0.137 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C UNK A 3 -3.673 5.313 -1.106 0.00 0.00 +0.231 C ATOM 69 O UNK A 3 -3.280 5.042 -2.249 0.00 0.00 -0.274 OA ATOM 70 N UNK A 3 -4.998 5.521 -0.882 0.00 0.00 -0.328 N ATOM 71 H UNK A 3 -5.393 5.499 0.072 0.00 0.00 +0.145 HD ATOM 72 H UNK A 3 -5.668 5.386 -1.632 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C UNK A 3 -1.295 5.495 -0.393 0.00 0.00 +0.032 C BRANCH 73 74 ATOM 74 C UNK A 3 -0.219 5.831 0.640 0.00 0.00 +0.004 C BRANCH 74 75 ATOM 75 C UNK A 3 1.143 5.339 0.142 0.00 0.00 +0.019 C BRANCH 75 76 ATOM 76 C UNK A 3 2.338 5.938 0.876 0.00 0.00 +0.103 C BRANCH 76 77 ATOM 77 N UNK A 3 3.557 5.268 0.448 0.00 0.00 -0.326 N ATOM 78 H UNK A 3 3.487 4.698 -0.385 0.00 0.00 +0.148 HD BRANCH 77 79 ATOM 79 C UNK A 3 4.822 5.396 0.986 0.00 0.00 +0.135 C ATOM 80 S UNK A 3 5.287 6.503 2.135 0.00 0.00 -0.019 S BRANCH 79 81 ATOM 81 N UNK A 3 5.680 4.411 0.480 0.00 0.00 -0.297 N ATOM 82 H UNK A 3 5.589 4.378 -0.531 0.00 0.00 +0.154 HD BRANCH 81 83 ATOM 83 C UNK A 3 5.492 3.110 1.043 0.00 0.00 +0.033 A ATOM 84 C UNK A 3 5.788 2.876 2.385 0.00 0.00 +0.038 A ATOM 85 C UNK A 3 5.363 1.697 3.000 0.00 0.00 +0.068 A ATOM 86 C UNK A 3 4.560 0.783 2.285 0.00 0.00 -0.002 A ATOM 87 C UNK A 3 4.389 0.970 0.900 0.00 0.00 +0.011 A ATOM 88 C UNK A 3 4.877 2.121 0.272 0.00 0.00 +0.024 A BRANCH 86 89 ATOM 89 C UNK A 3 3.713 -0.244 2.966 0.00 0.00 +0.004 A ATOM 90 C UNK A 3 4.039 -1.686 2.991 0.00 0.00 +0.026 A ATOM 91 C UNK A 3 3.220 -2.568 3.712 0.00 0.00 +0.140 A ATOM 92 C UNK A 3 3.521 -3.926 3.801 0.00 0.00 +0.092 A ATOM 93 C UNK A 3 4.628 -4.422 3.130 0.00 0.00 +0.120 A ATOM 94 C UNK A 3 5.458 -3.584 2.407 0.00 0.00 +0.046 A ATOM 95 O UNK A 3 2.094 -2.157 4.369 0.00 0.00 -0.455 OA ATOM 96 C UNK A 3 1.759 -0.808 4.359 0.00 0.00 +0.140 A ATOM 97 C UNK A 3 0.695 -0.412 5.077 0.00 0.00 +0.097 A ATOM 98 C UNK A 3 0.269 1.002 5.111 0.00 0.00 +0.183 A ATOM 99 O UNK A 3 -0.778 1.356 5.643 0.00 0.00 -0.288 OA ATOM 100 C UNK A 3 1.101 1.981 4.376 0.00 0.00 +0.051 A ATOM 101 C UNK A 3 2.154 1.572 3.658 0.00 0.00 +0.016 A ATOM 102 C UNK A 3 5.169 -2.217 2.349 0.00 0.00 +0.016 A ATOM 103 C UNK A 3 2.585 0.163 3.622 0.00 0.00 +0.026 A BRANCH 93 104 ATOM 104 O UNK A 3 4.911 -5.756 3.151 0.00 0.00 -0.507 OA ATOM 105 H UNK A 3 4.950 -6.017 4.093 0.00 0.00 +0.292 HD ENDBRANCH 93 104 ENDBRANCH 86 89 BRANCH 85 106 ATOM 106 C UNK A 3 5.695 1.527 4.428 0.00 0.00 +0.337 C ATOM 107 O UNK A 3 5.695 2.407 5.266 0.00 0.00 -0.245 OA BRANCH 106 108 ATOM 108 O UNK A 3 6.078 0.272 4.700 0.00 0.00 -0.477 OA ATOM 109 H UNK A 3 6.307 0.301 5.657 0.00 0.00 +0.295 HD ENDBRANCH 106 108 ENDBRANCH 85 106 ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 110 ATOM 110 C UNK A 3 -2.637 2.841 3.589 0.00 0.00 +0.043 C BRANCH 110 111 ATOM 111 C UNK A 3 -2.382 3.943 4.607 0.00 0.00 +0.123 C BRANCH 111 112 ATOM 112 C UNK A 3 -3.283 3.796 5.806 0.00 0.00 +0.305 C ATOM 113 O UNK A 3 -4.308 4.450 5.950 0.00 0.00 -0.251 OA BRANCH 112 114 ATOM 114 O UNK A 3 -2.893 2.823 6.662 0.00 0.00 -0.481 OA ATOM 115 H UNK A 3 -2.104 2.303 6.361 0.00 0.00 +0.295 HD ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 62 110 ENDBRANCH 2 62 TORSDOF 42