REMARK Name = BDB062995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 1.490 -0.683 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.842 0.697 0.498 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.715 1.438 1.282 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.041 2.299 0.860 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.630 -0.499 0.683 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.737 0.791 2.125 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 C LIG 1 3.877 0.323 1.184 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.052 -0.035 1.800 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.167 0.095 2.809 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.761 0.305 -0.044 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 6.247 -0.391 1.038 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 C LIG 1 7.298 -0.999 1.985 0.00 0.00 +0.234 C ATOM 13 N LIG 1 8.344 -1.624 1.352 0.00 0.00 -0.303 N ATOM 14 H LIG 1 8.436 -1.573 0.341 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 7.218 -0.906 3.208 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 9.550 -2.028 2.067 0.00 0.00 +0.156 C ATOM 17 C LIG 1 9.390 -3.405 2.698 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 18 C LIG 1 10.707 -2.015 1.047 0.00 0.00 +0.234 C ATOM 19 N LIG 1 11.964 -2.179 1.597 0.00 0.00 -0.302 N ATOM 20 H LIG 1 12.035 -1.940 2.580 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 10.502 -1.877 -0.159 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 13.191 -1.946 0.821 0.00 0.00 +0.169 C BRANCH 22 23 ATOM 23 C LIG 1 13.351 -0.427 0.586 0.00 0.00 +0.231 C ATOM 24 O LIG 1 12.660 0.418 1.155 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 14.379 -0.013 -0.208 0.00 0.00 -0.328 N ATOM 26 H LIG 1 15.127 -0.609 -0.533 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 14.510 0.989 -0.289 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 13.335 -2.812 -0.435 0.00 0.00 +0.152 C BRANCH 28 29 ATOM 29 C LIG 1 13.821 -4.188 -0.081 0.00 0.00 +0.307 C ATOM 30 O LIG 1 14.319 -4.551 0.972 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 13.703 -5.049 -1.112 0.00 0.00 -0.481 OA ATOM 32 H LIG 1 14.041 -5.903 -0.765 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 19 22 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 33 ATOM 33 C LIG 1 6.836 0.782 0.256 0.00 0.00 +0.152 C BRANCH 33 34 ATOM 34 C LIG 1 7.321 1.867 1.172 0.00 0.00 +0.307 C ATOM 35 O LIG 1 6.634 2.724 1.705 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 8.648 1.809 1.382 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 8.842 2.559 1.984 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 11 33 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 38 ATOM 38 C LIG 1 2.214 -0.334 3.018 0.00 0.00 +0.152 C BRANCH 38 39 ATOM 39 C LIG 1 3.064 -0.474 4.246 0.00 0.00 +0.307 C ATOM 40 O LIG 1 4.123 0.091 4.467 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 2.554 -1.347 5.133 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 3.210 -1.379 5.861 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 6 38 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 44 ATOM 43 C LIG 1 -1.792 0.178 -1.392 0.00 0.00 +0.234 C ATOM 44 N LIG 1 -0.491 0.587 -1.581 0.00 0.00 -0.302 N ATOM 45 H LIG 1 0.097 -0.035 -2.123 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -2.510 0.573 -0.472 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -2.308 -0.822 -2.458 0.00 0.00 +0.159 C BRANCH 47 49 ATOM 48 C LIG 1 -4.452 -2.077 -2.758 0.00 0.00 +0.231 C ATOM 49 N LIG 1 -3.700 -1.106 -2.149 0.00 0.00 -0.303 N ATOM 50 H LIG 1 -4.158 -0.495 -1.480 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -3.990 -2.879 -3.564 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -5.927 -2.104 -2.340 0.00 0.00 +0.200 C BRANCH 52 54 ATOM 53 C LIG 1 -6.703 0.193 -1.840 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -6.311 -1.057 -1.399 0.00 0.00 -0.305 N ATOM 55 H LIG 1 -6.707 -1.343 -0.513 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -6.469 0.599 -2.976 0.00 0.00 -0.274 OA BRANCH 53 59 ATOM 57 C LIG 1 -9.127 -0.199 0.186 0.00 0.00 +0.237 C ATOM 58 N LIG 1 -7.899 0.400 0.388 0.00 0.00 -0.288 N ATOM 59 C LIG 1 -7.253 1.111 -0.732 0.00 0.00 +0.162 C ATOM 60 C LIG 1 -6.092 1.863 -0.076 0.00 0.00 +0.033 C ATOM 61 C LIG 1 -6.586 2.122 1.335 0.00 0.00 +0.021 C ATOM 62 C LIG 1 -7.381 0.868 1.668 0.00 0.00 +0.109 C ATOM 63 O LIG 1 -9.599 -0.298 -0.953 0.00 0.00 -0.274 OA BRANCH 57 64 ATOM 64 C LIG 1 -9.895 -0.802 1.391 0.00 0.00 +0.162 C BRANCH 64 67 ATOM 65 C LIG 1 -13.065 1.281 1.303 0.00 0.00 +0.109 C ATOM 66 C LIG 1 -11.708 0.824 1.771 0.00 0.00 +0.211 C ATOM 67 N LIG 1 -11.274 -0.348 1.193 0.00 0.00 -0.304 N ATOM 68 H LIG 1 -11.679 -0.590 0.293 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 -11.062 1.445 2.609 0.00 0.00 -0.276 OA ENDBRANCH 64 67 BRANCH 64 70 ATOM 70 C LIG 1 -9.813 -2.346 1.383 0.00 0.00 +0.012 C ATOM 71 C LIG 1 -8.397 -2.834 1.708 0.00 0.00 +0.009 C ATOM 72 C LIG 1 -10.789 -2.967 2.393 0.00 0.00 +0.009 C ENDBRANCH 64 70 ENDBRANCH 57 64 ENDBRANCH 53 59 ENDBRANCH 52 54 ENDBRANCH 48 52 ENDBRANCH 47 49 BRANCH 47 73 ATOM 73 C LIG 1 -2.122 -0.288 -3.889 0.00 0.00 +0.041 C BRANCH 73 74 ATOM 74 C LIG 1 -3.014 0.912 -4.210 0.00 0.00 +0.098 C BRANCH 74 75 ATOM 75 C LIG 1 -2.687 1.520 -5.555 0.00 0.00 +0.211 C ATOM 76 O LIG 1 -1.638 1.348 -6.163 0.00 0.00 -0.276 OA ATOM 77 N LIG 1 -3.660 2.344 -6.044 0.00 0.00 -0.329 N ATOM 78 H LIG 1 -3.526 2.710 -6.976 0.00 0.00 +0.145 HD ATOM 79 H LIG 1 -4.596 2.337 -5.658 0.00 0.00 +0.145 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 47 73 ENDBRANCH 43 47 ENDBRANCH 1 44 BRANCH 1 80 ATOM 80 C LIG 1 -0.541 2.739 -0.217 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 -1.166 3.554 -1.330 0.00 0.00 -0.045 A ATOM 82 C LIG 1 -0.398 4.051 -2.392 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -0.998 4.786 -3.415 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -2.366 5.044 -3.383 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -3.137 4.572 -2.324 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -2.540 3.835 -1.302 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 1 80 TORSDOF 32