REMARK Name = BDB061532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.594 -4.462 -0.732 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.597 -4.071 0.374 0.00 0.00 +0.234 C ATOM 3 O LIG 1 1.001 -3.613 1.442 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.741 -4.151 0.133 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.329 -3.888 0.933 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -1.426 -4.823 -0.979 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.811 -4.137 -1.135 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.919 -3.104 -1.801 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.821 -4.548 -0.288 0.00 0.00 -0.288 N ATOM 10 C LIG 1 -4.678 -3.514 0.328 0.00 0.00 +0.162 C ATOM 11 C LIG 1 -6.042 -4.185 0.489 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -5.746 -5.672 0.420 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -3.967 -3.033 1.616 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -2.870 -3.487 1.964 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -4.468 -2.006 2.350 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -3.855 -1.755 3.121 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -5.810 -1.418 2.396 0.00 0.00 +0.187 C ATOM 18 C LIG 1 -5.611 0.102 2.494 0.00 0.00 +0.236 C ATOM 19 O LIG 1 -4.814 0.591 3.301 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -6.352 0.959 1.730 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -6.175 1.948 1.938 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -7.130 0.696 0.509 0.00 0.00 +0.168 C ATOM 23 C LIG 1 -6.640 1.675 -0.592 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -7.392 2.097 -1.469 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -5.274 1.886 -0.586 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -4.785 1.370 0.138 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -4.675 3.219 -0.823 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -4.685 3.866 0.581 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -5.704 3.848 1.279 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -3.545 4.371 1.123 0.00 0.00 -0.305 N ATOM 31 H LIG 1 -3.692 4.787 2.040 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.265 4.677 0.494 0.00 0.00 +0.200 C ATOM 33 C LIG 1 -2.020 6.190 0.580 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -2.660 6.913 1.342 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -1.037 6.756 -0.170 0.00 0.00 -0.305 N ATOM 36 H LIG 1 -0.937 7.750 -0.005 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -0.086 6.107 -1.060 0.00 0.00 +0.200 C ATOM 38 C LIG 1 0.336 7.141 -2.108 0.00 0.00 +0.231 C ATOM 39 O LIG 1 -0.241 7.246 -3.199 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 1.293 8.049 -1.777 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.479 8.763 -2.483 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 2.143 8.096 -0.577 0.00 0.00 +0.168 C ATOM 43 C LIG 1 3.370 7.186 -0.751 0.00 0.00 +0.101 C ATOM 44 S LIG 1 4.062 6.651 0.850 0.00 0.00 -0.149 S ATOM 45 C LIG 1 5.545 5.788 0.231 0.00 0.00 +0.164 C ATOM 46 C LIG 1 6.073 4.840 1.295 0.00 0.00 +0.223 C ATOM 47 O LIG 1 6.734 5.249 2.252 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 5.830 3.495 1.214 0.00 0.00 -0.303 N ATOM 49 H LIG 1 6.176 3.012 2.029 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 5.085 2.724 0.217 0.00 0.00 +0.163 C ATOM 51 C LIG 1 3.732 2.273 0.812 0.00 0.00 +0.234 C ATOM 52 O LIG 1 2.757 3.032 0.726 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 3.539 1.119 1.502 0.00 0.00 -0.302 N ATOM 54 H LIG 1 2.598 1.066 1.882 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 4.433 0.030 1.925 0.00 0.00 +0.159 C ATOM 56 C LIG 1 3.526 -1.210 2.108 0.00 0.00 +0.234 C ATOM 57 O LIG 1 3.059 -1.501 3.210 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 3.153 -1.944 1.011 0.00 0.00 -0.303 N ATOM 59 H LIG 1 2.454 -2.649 1.253 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 3.548 -1.759 -0.380 0.00 0.00 +0.156 C ATOM 61 C LIG 1 4.918 -2.378 -0.676 0.00 0.00 +0.038 C ATOM 62 C LIG 1 2.550 -2.147 -1.494 0.00 0.00 +0.234 C ATOM 63 O LIG 1 2.464 -1.408 -2.489 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -4.614 -5.730 -0.586 0.00 0.00 +0.109 C ATOM 65 N LIG 1 1.852 -3.300 -1.583 0.00 0.00 -0.302 N ATOM 66 H LIG 1 1.258 -3.251 -2.401 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 67 ATOM 67 C LIG 1 2.590 9.555 -0.386 0.00 0.00 +0.232 C ATOM 68 O LIG 1 2.474 10.411 -1.262 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 3.163 9.871 0.812 0.00 0.00 -0.328 N ATOM 70 H LIG 1 3.480 9.155 1.454 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 3.561 10.796 0.901 0.00 0.00 +0.145 HD ENDBRANCH 42 67 BRANCH 17 72 ATOM 72 C LIG 1 -6.547 -1.895 3.673 0.00 0.00 +0.141 C ATOM 73 C LIG 1 -7.993 -1.432 3.738 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 -6.556 -3.329 3.722 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 -6.821 -3.588 4.619 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 17 72 BRANCH 22 76 ATOM 76 C LIG 1 -8.617 0.911 0.781 0.00 0.00 +0.127 C BRANCH 76 77 ATOM 77 C LIG 1 -9.466 0.013 -0.083 0.00 0.00 +0.213 C ATOM 78 O LIG 1 -10.168 -0.883 0.375 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 -9.409 0.246 -1.420 0.00 0.00 -0.329 N ATOM 80 H LIG 1 -8.957 1.078 -1.800 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 -10.066 -0.245 -2.014 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 22 76 BRANCH 55 82 ATOM 82 C LIG 1 5.158 0.392 3.232 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 C LIG 1 6.268 -0.599 3.652 0.00 0.00 -0.015 C ATOM 84 C LIG 1 7.426 -0.639 2.652 0.00 0.00 +0.007 C ATOM 85 C LIG 1 6.803 -0.208 5.035 0.00 0.00 +0.007 C ENDBRANCH 82 83 ENDBRANCH 55 82 BRANCH 50 86 ATOM 86 C LIG 1 5.958 1.649 -0.433 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 6.919 2.218 -1.453 0.00 0.00 -0.045 A ATOM 88 C LIG 1 8.152 2.757 -1.051 0.00 0.00 +0.007 A ATOM 89 C LIG 1 9.026 3.318 -1.984 0.00 0.00 +0.045 A ATOM 90 C LIG 1 8.663 3.342 -3.324 0.00 0.00 +0.117 A ATOM 91 C LIG 1 7.446 2.820 -3.740 0.00 0.00 +0.045 A ATOM 92 C LIG 1 6.572 2.257 -2.809 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 O LIG 1 9.482 3.885 -4.270 0.00 0.00 -0.507 OA ATOM 94 H LIG 1 10.307 4.168 -3.841 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 50 86 BRANCH 27 95 ATOM 95 C LIG 1 -5.401 4.088 -1.860 0.00 0.00 +0.041 C BRANCH 95 96 ATOM 96 C LIG 1 -4.805 5.470 -2.120 0.00 0.00 +0.098 C BRANCH 96 97 ATOM 97 C LIG 1 -3.468 5.446 -2.827 0.00 0.00 +0.211 C ATOM 98 O LIG 1 -2.785 4.444 -2.987 0.00 0.00 -0.276 OA ATOM 99 N LIG 1 -3.028 6.672 -3.223 0.00 0.00 -0.329 N ATOM 100 H LIG 1 -2.076 6.748 -3.574 0.00 0.00 +0.145 HD ATOM 101 H LIG 1 -3.477 7.535 -2.927 0.00 0.00 +0.145 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 27 95 BRANCH 6 102 ATOM 102 C LIG 1 -1.375 -6.340 -0.774 0.00 0.00 +0.032 C BRANCH 102 103 ATOM 103 C LIG 1 -1.613 -7.103 -2.081 0.00 0.00 +0.003 C BRANCH 103 104 ATOM 104 C LIG 1 -1.424 -8.620 -1.934 0.00 0.00 +0.015 C BRANCH 104 105 ATOM 105 C LIG 1 -2.496 -9.328 -1.106 0.00 0.00 +0.077 C BRANCH 105 106 ATOM 106 N LIG 1 -3.810 -9.198 -1.724 0.00 0.00 -0.330 NA ATOM 107 H LIG 1 -4.482 -9.769 -1.215 0.00 0.00 +0.118 HD ATOM 108 H LIG 1 -3.782 -9.570 -2.672 0.00 0.00 +0.118 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 6 102 BRANCH 1 109 ATOM 109 C LIG 1 2.810 -5.214 -0.184 0.00 0.00 +0.034 C BRANCH 109 111 ATOM 110 C LIG 1 3.046 -6.797 -2.184 0.00 0.00 +0.007 C ATOM 111 C LIG 1 3.751 -5.800 -1.260 0.00 0.00 -0.015 C ATOM 112 C LIG 1 4.939 -6.493 -0.583 0.00 0.00 +0.007 C ENDBRANCH 109 111 ENDBRANCH 1 109 TORSDOF 20