REMARK Name = BDB064807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.149 -3.041 -0.676 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.019 -2.603 0.282 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.946 -3.201 0.367 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.128 -1.432 0.977 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.275 -1.212 1.481 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.342 -0.685 1.311 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -4.829 0.321 0.242 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.032 0.585 0.151 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.984 1.099 -0.488 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.520 1.732 -1.073 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.595 0.854 -0.883 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.606 1.197 0.253 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.727 0.395 0.593 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.633 2.389 0.902 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.976 2.438 1.670 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.390 3.612 0.627 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.611 4.690 -0.171 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.244 5.528 -0.822 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.270 4.853 -0.102 0.00 0.00 -0.300 N ATOM 20 H LIG 1 0.041 5.738 -0.502 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.847 4.017 0.367 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.909 3.950 1.909 0.00 0.00 +0.236 C ATOM 23 O LIG 1 0.302 4.739 2.634 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.577 2.920 2.514 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.649 3.074 3.517 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.584 2.019 1.956 0.00 0.00 +0.200 C ATOM 27 C LIG 1 3.972 2.604 2.236 0.00 0.00 +0.231 C ATOM 28 O LIG 1 4.160 3.449 3.111 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.027 2.221 1.458 0.00 0.00 -0.303 N ATOM 30 H LIG 1 5.871 2.682 1.803 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.221 0.908 0.829 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.098 0.065 1.784 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.963 0.609 2.483 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.025 -1.292 1.791 0.00 0.00 -0.302 N ATOM 35 H LIG 1 6.508 -1.710 2.582 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.235 -2.169 0.923 0.00 0.00 +0.159 C ATOM 37 C LIG 1 3.753 -2.205 1.369 0.00 0.00 +0.233 C ATOM 38 O LIG 1 3.394 -1.770 2.466 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 2.815 -2.716 0.513 0.00 0.00 -0.314 N ATOM 40 H LIG 1 1.878 -2.752 0.910 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.991 -3.194 -0.851 0.00 0.00 +0.104 C ATOM 42 C LIG 1 1.874 -2.704 -1.765 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.650 -3.622 -1.728 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.516 -2.989 -2.492 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -1.750 -3.902 -2.593 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -2.951 -3.014 -2.971 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -3.070 -2.598 -4.132 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.844 -2.575 -2.040 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.540 -1.964 -2.468 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -1.578 -4.939 -3.634 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -0.631 -5.310 -3.603 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.678 -4.481 -4.544 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 2.183 4.587 -0.188 0.00 0.00 +0.141 C ATOM 54 C LIG 1 2.535 3.963 -1.534 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 2.070 6.003 -0.386 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 2.970 6.350 -0.517 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.913 4.188 1.961 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -4.327 4.766 1.862 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -4.335 6.118 1.216 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -3.764 7.113 1.632 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -5.033 6.139 0.064 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -4.810 7.017 -0.313 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 31 63 ATOM 63 C LIG 1 5.883 1.059 -0.552 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 7.384 1.365 -0.549 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 7.695 2.736 -0.012 0.00 0.00 +0.305 C ATOM 66 O LIG 1 7.645 3.750 -0.692 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 7.977 2.760 1.308 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 7.944 1.896 1.785 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 31 63 BRANCH 11 69 ATOM 69 C LIG 1 -2.238 1.606 -2.176 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -2.752 0.896 -3.432 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -4.251 0.776 -3.465 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -4.906 -0.219 -3.200 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -4.854 1.943 -3.756 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -5.814 1.731 -3.771 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 11 69 BRANCH 36 75 ATOM 75 C LIG 1 5.827 -3.590 0.935 0.00 0.00 +0.043 C BRANCH 75 76 ATOM 76 C LIG 1 7.273 -3.684 0.432 0.00 0.00 +0.123 C BRANCH 76 77 ATOM 77 C LIG 1 7.396 -3.410 -1.046 0.00 0.00 +0.305 C ATOM 78 O LIG 1 6.560 -2.825 -1.718 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 8.562 -3.851 -1.567 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 9.168 -4.269 -0.926 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 81 ATOM 81 C LIG 1 -4.143 0.072 2.623 0.00 0.00 +0.152 C BRANCH 81 82 ATOM 82 C LIG 1 -5.468 0.526 3.156 0.00 0.00 +0.307 C ATOM 83 O LIG 1 -6.354 -0.198 3.575 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 -5.618 1.862 3.116 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 -6.538 2.008 3.431 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 6 81 BRANCH 1 86 ATOM 86 C LIG 1 -4.463 -4.545 -0.619 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 87 C LIG 1 -4.743 -4.810 1.915 0.00 0.00 +0.007 C ATOM 88 C LIG 1 -5.372 -5.008 0.539 0.00 0.00 -0.015 C ATOM 89 C LIG 1 -6.766 -4.379 0.494 0.00 0.00 +0.007 C ENDBRANCH 86 88 ENDBRANCH 1 86 TORSDOF 24