REMARK Name = BDB060223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.338 1.224 1.550 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.558 1.492 0.451 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.711 1.743 1.510 0.00 0.00 -0.300 N ATOM 4 H LIG 1 2.103 1.887 2.435 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.185 0.906 -0.561 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.980 2.100 0.612 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.186 1.064 -1.341 0.00 0.00 +0.235 C ATOM 8 N LIG 1 4.999 1.237 0.013 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.352 0.510 0.616 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.650 1.765 -2.196 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 8.371 -0.499 -0.926 0.00 0.00 +0.238 C ATOM 12 N LIG 1 7.002 -0.588 -0.697 0.00 0.00 -0.278 N ATOM 13 C LIG 1 6.085 -0.127 -1.757 0.00 0.00 +0.172 C ATOM 14 C LIG 1 5.253 -1.297 -2.257 0.00 0.00 +0.102 C ATOM 15 S LIG 1 5.071 -2.405 -0.832 0.00 0.00 -0.139 S ATOM 16 C LIG 1 6.507 -1.738 0.049 0.00 0.00 +0.178 C ATOM 17 O LIG 1 8.836 -0.324 -2.059 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 9.305 -0.530 0.314 0.00 0.00 +0.170 C BRANCH 18 20 ATOM 19 C LIG 1 11.749 -0.923 0.644 0.00 0.00 +0.234 C ATOM 20 N LIG 1 10.664 -0.780 -0.191 0.00 0.00 -0.302 N ATOM 21 H LIG 1 10.704 -1.328 -1.054 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 11.672 -0.755 1.860 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 13.055 -1.436 -0.020 0.00 0.00 +0.159 C BRANCH 23 26 ATOM 24 C LIG 1 12.364 -5.178 0.029 0.00 0.00 +0.109 C ATOM 25 C LIG 1 12.242 -3.753 -0.441 0.00 0.00 +0.211 C ATOM 26 N LIG 1 13.113 -2.882 0.182 0.00 0.00 -0.304 N ATOM 27 H LIG 1 13.522 -3.183 1.063 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 11.409 -3.406 -1.273 0.00 0.00 -0.276 OA ENDBRANCH 23 26 BRANCH 23 29 ATOM 29 C LIG 1 13.298 -0.952 -1.467 0.00 0.00 +0.034 C BRANCH 29 30 ATOM 30 C LIG 1 14.764 -0.944 -1.958 0.00 0.00 -0.015 C ATOM 31 C LIG 1 15.619 0.111 -1.247 0.00 0.00 +0.007 C ATOM 32 C LIG 1 15.438 -2.311 -1.875 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 33 ATOM 33 C LIG 1 9.185 0.833 1.013 0.00 0.00 +0.152 C BRANCH 33 34 ATOM 34 C LIG 1 8.023 0.836 1.968 0.00 0.00 +0.307 C ATOM 35 O LIG 1 7.599 -0.149 2.555 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.440 2.045 2.129 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 7.808 2.742 1.525 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 18 33 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 38 ATOM 38 C LIG 1 3.961 3.567 0.141 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 C LIG 1 5.192 4.373 0.552 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 6.405 4.102 -0.286 0.00 0.00 +0.305 C ATOM 41 O LIG 1 7.456 3.629 0.126 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 6.267 4.492 -1.562 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 7.083 4.217 -2.026 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 6 38 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 -0.432 2.123 2.537 0.00 0.00 +0.236 C ATOM 45 N LIG 1 -1.723 2.498 2.290 0.00 0.00 -0.305 N ATOM 46 H LIG 1 -2.111 3.042 3.051 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 0.070 2.506 3.598 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -2.415 2.533 1.015 0.00 0.00 +0.200 C BRANCH 48 49 ATOM 49 C LIG 1 -3.205 1.248 0.751 0.00 0.00 +0.231 C ATOM 50 N LIG 1 -4.560 1.432 0.603 0.00 0.00 -0.303 N ATOM 51 H LIG 1 -4.939 2.373 0.521 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -2.670 0.143 0.717 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -5.467 0.359 0.187 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C LIG 1 -6.814 1.029 -0.161 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.780 0.210 -0.683 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -7.601 -0.777 -0.846 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -7.005 2.230 0.032 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -9.149 0.673 -0.933 0.00 0.00 +0.163 C BRANCH 58 59 ATOM 59 C LIG 1 -10.035 -0.590 -0.945 0.00 0.00 +0.234 C ATOM 60 N LIG 1 -11.388 -0.371 -1.010 0.00 0.00 -0.302 N ATOM 61 H LIG 1 -11.762 0.573 -0.929 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 -9.545 -1.721 -0.888 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 -12.368 -1.456 -1.005 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C LIG 1 -13.564 -0.913 -1.798 0.00 0.00 +0.231 C ATOM 65 O LIG 1 -14.131 0.138 -1.516 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 -13.930 -1.626 -2.903 0.00 0.00 -0.328 N ATOM 67 H LIG 1 -14.753 -1.311 -3.399 0.00 0.00 +0.145 HD ATOM 68 H LIG 1 -13.601 -2.563 -3.075 0.00 0.00 +0.145 HD ENDBRANCH 63 64 BRANCH 63 69 ATOM 69 C LIG 1 -12.744 -1.808 0.440 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 C LIG 1 -13.539 -3.108 0.684 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -12.854 -4.344 0.102 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -14.992 -3.028 0.218 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 63 69 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 73 ATOM 73 C LIG 1 -9.255 1.461 -2.250 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -10.323 2.528 -2.203 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -10.130 3.684 -1.431 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -11.135 4.650 -1.345 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -12.337 4.471 -2.029 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -12.532 3.330 -2.808 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -11.528 2.366 -2.902 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 58 73 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 80 ATOM 80 C LIG 1 -5.634 -0.744 1.245 0.00 0.00 +0.043 C BRANCH 80 81 ATOM 81 C LIG 1 -6.183 -0.250 2.579 0.00 0.00 +0.123 C BRANCH 81 82 ATOM 82 C LIG 1 -6.241 -1.390 3.566 0.00 0.00 +0.305 C ATOM 83 O LIG 1 -5.267 -1.800 4.180 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 -7.462 -1.960 3.674 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 -8.143 -1.588 3.087 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 53 80 ENDBRANCH 50 53 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 86 ATOM 86 C LIG 1 0.255 -0.234 2.061 0.00 0.00 +0.141 C ATOM 87 C LIG 1 0.503 -1.268 0.971 0.00 0.00 +0.040 C BRANCH 86 88 ATOM 88 O LIG 1 1.219 -0.452 3.108 0.00 0.00 -0.390 OA ATOM 89 H LIG 1 1.062 -1.349 3.455 0.00 0.00 +0.210 HD ENDBRANCH 86 88 ENDBRANCH 1 86 TORSDOF 36