REMARK Name = BDB057111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.051 -5.018 -2.515 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -2.509 -4.635 -2.777 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -3.174 -5.246 -3.620 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.118 -3.602 -2.134 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.070 -3.490 -2.480 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.839 -2.935 -0.856 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.623 -1.976 -0.882 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.688 -2.126 -1.671 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.508 -0.994 0.064 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.708 -0.389 -0.131 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.574 -0.371 0.871 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -2.862 1.035 0.287 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.130 1.560 -0.550 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.004 1.646 0.759 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -4.530 1.236 1.532 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -4.554 2.880 0.183 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -4.891 3.793 1.369 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -5.969 3.668 1.966 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -3.988 4.708 1.795 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -4.276 5.250 2.614 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -2.663 5.030 1.252 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -1.818 5.619 2.408 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -2.362 6.034 3.435 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -0.474 5.747 2.279 0.00 0.00 -0.300 N ATOM 25 H LIG 1 -0.006 6.063 3.127 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 0.423 5.242 1.216 0.00 0.00 +0.187 C ATOM 27 C LIG 1 1.458 4.320 1.897 0.00 0.00 +0.236 C ATOM 28 O LIG 1 1.814 4.527 3.061 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 1.985 3.252 1.234 0.00 0.00 -0.305 N ATOM 30 H LIG 1 2.745 2.809 1.760 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 1.888 2.881 -0.169 0.00 0.00 +0.200 C ATOM 32 C LIG 1 3.170 3.350 -0.860 0.00 0.00 +0.231 C ATOM 33 O LIG 1 3.357 4.545 -1.116 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.188 2.479 -1.102 0.00 0.00 -0.303 N ATOM 35 H LIG 1 5.052 2.968 -1.329 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.285 1.058 -0.756 0.00 0.00 +0.159 C ATOM 37 C LIG 1 4.426 0.929 0.777 0.00 0.00 +0.234 C ATOM 38 O LIG 1 4.587 1.911 1.514 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.340 -0.280 1.386 0.00 0.00 -0.302 N ATOM 40 H LIG 1 4.284 -0.168 2.399 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.904 -1.601 0.877 0.00 0.00 +0.163 C ATOM 42 C LIG 1 2.384 -1.674 1.162 0.00 0.00 +0.234 C ATOM 43 O LIG 1 1.803 -0.740 1.743 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 1.565 -2.658 0.724 0.00 0.00 -0.302 N ATOM 45 H LIG 1 0.634 -2.481 1.085 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 1.757 -4.045 0.282 0.00 0.00 +0.169 C ATOM 47 C LIG 1 2.737 -4.326 -0.854 0.00 0.00 +0.112 C ATOM 48 S LIG 1 2.376 -3.433 -2.416 0.00 0.00 -0.091 S ATOM 49 S LIG 1 1.567 -4.899 -3.615 0.00 0.00 -0.091 S ATOM 50 C LIG 1 -0.219 -4.478 -3.684 0.00 0.00 +0.112 C ENDROOT BRANCH 46 51 ATOM 51 C LIG 1 2.035 -4.926 1.508 0.00 0.00 +0.232 C ATOM 52 O LIG 1 2.428 -4.492 2.588 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 1.855 -6.263 1.341 0.00 0.00 -0.328 N ATOM 54 H LIG 1 1.160 -6.588 0.660 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 1.909 -6.801 2.195 0.00 0.00 +0.145 HD ENDBRANCH 46 51 BRANCH 1 58 ATOM 56 C LIG 1 -0.795 -8.719 -1.617 0.00 0.00 +0.109 C ATOM 57 C LIG 1 -0.626 -7.236 -1.420 0.00 0.00 +0.211 C ATOM 58 N LIG 1 -1.038 -6.493 -2.492 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -1.583 -6.945 -3.224 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -0.161 -6.744 -0.394 0.00 0.00 -0.276 OA ENDBRANCH 1 58 BRANCH 26 61 ATOM 61 C LIG 1 1.055 6.431 0.448 0.00 0.00 +0.141 C ATOM 62 C LIG 1 2.322 7.013 1.059 0.00 0.00 +0.040 C BRANCH 61 63 ATOM 63 O LIG 1 1.271 6.085 -0.913 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 2.192 5.759 -1.018 0.00 0.00 +0.210 HD ENDBRANCH 61 63 ENDBRANCH 26 61 BRANCH 21 65 ATOM 65 C LIG 1 -2.750 5.971 0.041 0.00 0.00 +0.043 C BRANCH 65 66 ATOM 66 C LIG 1 -3.405 7.324 0.336 0.00 0.00 +0.123 C BRANCH 66 67 ATOM 67 C LIG 1 -3.453 8.174 -0.904 0.00 0.00 +0.305 C ATOM 68 O LIG 1 -2.967 7.916 -1.993 0.00 0.00 -0.251 OA BRANCH 67 69 ATOM 69 O LIG 1 -4.091 9.344 -0.697 0.00 0.00 -0.481 OA ATOM 70 H LIG 1 -4.065 9.772 -1.579 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 21 65 BRANCH 36 71 ATOM 71 C LIG 1 5.486 0.438 -1.481 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C LIG 1 5.211 0.093 -2.947 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C LIG 1 4.704 1.252 -3.759 0.00 0.00 +0.305 C ATOM 74 O LIG 1 3.589 1.345 -4.244 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O LIG 1 5.610 2.236 -3.897 0.00 0.00 -0.481 OA ATOM 76 H LIG 1 5.148 2.925 -4.420 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 36 71 BRANCH 16 77 ATOM 77 C LIG 1 -5.838 2.549 -0.603 0.00 0.00 +0.043 C BRANCH 77 78 ATOM 78 C LIG 1 -6.298 3.643 -1.567 0.00 0.00 +0.123 C BRANCH 78 79 ATOM 79 C LIG 1 -6.511 5.037 -1.028 0.00 0.00 +0.305 C ATOM 80 O LIG 1 -6.122 6.031 -1.627 0.00 0.00 -0.251 OA BRANCH 79 81 ATOM 81 O LIG 1 -7.212 5.139 0.113 0.00 0.00 -0.481 OA ATOM 82 H LIG 1 -7.305 4.332 0.661 0.00 0.00 +0.295 HD ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 16 77 BRANCH 41 83 ATOM 83 C LIG 1 4.766 -2.667 1.574 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 6.216 -2.605 1.136 0.00 0.00 -0.045 A ATOM 85 C LIG 1 6.677 -3.374 0.063 0.00 0.00 +0.004 A ATOM 86 C LIG 1 8.002 -3.271 -0.369 0.00 0.00 +0.000 A ATOM 87 C LIG 1 8.881 -2.402 0.270 0.00 0.00 +0.000 A ATOM 88 C LIG 1 8.433 -1.633 1.340 0.00 0.00 +0.000 A ATOM 89 C LIG 1 7.108 -1.731 1.774 0.00 0.00 +0.004 A ENDBRANCH 83 84 ENDBRANCH 41 83 BRANCH 11 90 ATOM 90 C LIG 1 -2.146 -0.269 2.330 0.00 0.00 +0.152 C BRANCH 90 91 ATOM 91 C LIG 1 -3.365 -0.455 3.182 0.00 0.00 +0.307 C ATOM 92 O LIG 1 -4.302 0.324 3.238 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 -3.399 -1.635 3.822 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 -4.210 -1.608 4.379 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 11 90 BRANCH 6 95 ATOM 95 C LIG 1 -2.760 -3.894 0.348 0.00 0.00 +0.034 C BRANCH 95 96 ATOM 96 C LIG 1 -4.126 -4.239 0.982 0.00 0.00 -0.015 C ATOM 97 C LIG 1 -5.042 -5.026 0.047 0.00 0.00 +0.007 C ATOM 98 C LIG 1 -3.904 -5.060 2.258 0.00 0.00 +0.007 C ENDBRANCH 95 96 ENDBRANCH 6 95 TORSDOF 23