REMARK Name = BDB064810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.939 -3.477 0.589 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.655 -3.213 -0.750 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.036 -4.142 -1.468 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.786 -1.938 -1.219 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.217 -1.883 -2.139 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.237 -0.690 -0.677 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -5.009 0.484 -1.312 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.713 0.350 -2.313 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.832 1.746 -0.801 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.183 2.407 -1.485 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -5.239 2.110 0.564 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -4.293 1.584 1.661 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.669 0.750 2.489 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.010 2.023 1.733 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.485 1.606 2.503 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.246 2.976 0.905 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.769 2.586 1.156 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.423 2.205 2.282 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.197 2.679 0.204 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.050 2.253 0.571 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.048 2.743 -1.254 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.967 1.714 -1.955 0.00 0.00 +0.236 C ATOM 23 O LIG 1 0.497 0.863 -2.720 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 2.325 1.729 -1.846 0.00 0.00 -0.305 N ATOM 25 H LIG 1 2.734 0.950 -2.346 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.220 2.484 -0.979 0.00 0.00 +0.200 C ATOM 27 C LIG 1 3.447 1.725 0.328 0.00 0.00 +0.231 C ATOM 28 O LIG 1 2.495 1.247 0.944 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.692 1.580 0.849 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.688 1.114 1.754 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.997 1.806 0.222 0.00 0.00 +0.159 C ATOM 32 C LIG 1 7.023 0.899 0.941 0.00 0.00 +0.234 C ATOM 33 O LIG 1 8.030 1.345 1.489 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.825 -0.451 0.953 0.00 0.00 -0.302 N ATOM 35 H LIG 1 7.505 -0.964 1.510 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.895 -1.288 0.179 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.679 -2.591 0.974 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.532 -2.989 1.773 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.574 -3.353 0.750 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.528 -4.171 1.349 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.391 -3.038 -0.036 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.833 -4.295 -0.699 0.00 0.00 +0.019 C ATOM 43 C LIG 1 1.647 -4.019 -1.627 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.383 -3.476 -0.948 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.198 -4.355 0.172 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -1.455 -3.663 0.741 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -1.371 -2.740 1.548 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -2.656 -4.079 0.222 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -2.685 -4.855 -0.425 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.493 -5.716 -0.318 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.023 -5.686 -1.187 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.037 -6.224 0.379 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 0.265 4.156 -1.835 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -0.227 4.256 -3.277 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 -0.455 5.132 -1.080 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 -0.029 5.192 -0.194 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.572 4.426 1.306 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -2.035 4.877 2.671 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.608 5.359 2.611 0.00 0.00 +0.305 C ATOM 60 O LIG 1 0.090 5.472 1.613 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -0.147 5.706 3.828 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 0.781 5.985 3.682 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -6.697 1.701 0.850 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -7.696 2.405 -0.064 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -9.094 1.934 0.230 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -9.829 2.469 1.046 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -9.446 0.828 -0.460 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -8.761 0.490 -1.070 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 6.370 3.292 0.296 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 7.607 3.645 -0.534 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 7.744 5.139 -0.708 0.00 0.00 +0.305 C ATOM 72 O LIG 1 6.875 5.954 -0.438 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 8.935 5.498 -1.234 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 9.554 4.756 -1.381 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.440 -1.541 -1.239 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.732 -2.368 -1.282 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 7.471 -3.858 -1.261 0.00 0.00 +0.211 C ATOM 78 O LIG 1 6.467 -4.387 -1.725 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 8.471 -4.608 -0.719 0.00 0.00 -0.329 N ATOM 80 H LIG 1 8.242 -5.587 -0.592 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 9.058 -4.210 0.003 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -2.738 -0.557 -0.937 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -2.423 -0.125 -2.340 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -2.534 1.009 -2.777 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -1.972 -1.129 -3.110 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -1.692 -0.678 -3.936 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.730 -4.459 1.466 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.816 -5.050 2.732 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -6.116 -3.958 1.919 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -6.035 -2.675 2.747 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23