REMARK Name = BDB062996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.990 -0.095 -0.557 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.884 -0.471 0.440 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.523 0.311 1.327 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.297 -1.705 0.439 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.633 -1.755 1.204 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.860 -2.996 0.024 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.796 -3.253 -1.500 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.808 -3.279 -2.199 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.602 -3.485 -2.115 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.715 -3.705 -3.101 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.265 -3.735 -1.545 0.00 0.00 +0.163 C ATOM 12 C LIG 1 0.711 -3.660 -2.741 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.852 -4.624 -3.505 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.344 -2.516 -3.109 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.936 -2.673 -3.916 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.423 -1.185 -2.507 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.060 -0.565 -2.211 0.00 0.00 +0.032 C ATOM 18 C LIG 1 0.055 0.964 -2.304 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -1.175 1.570 -1.622 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.510 1.155 -2.255 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -3.686 1.242 -1.273 0.00 0.00 +0.032 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -6.452 0.044 -0.336 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -5.204 0.036 0.254 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -5.084 0.443 1.174 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -6.624 -0.188 -1.530 0.00 0.00 -0.274 OA BRANCH 22 28 ATOM 26 C LIG 1 -8.998 2.096 -0.577 0.00 0.00 +0.237 C ATOM 27 N LIG 1 -8.795 0.838 -0.051 0.00 0.00 -0.288 N ATOM 28 C LIG 1 -7.605 0.346 0.645 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -8.083 -0.942 1.309 0.00 0.00 +0.033 C ATOM 30 C LIG 1 -9.116 -1.476 0.318 0.00 0.00 +0.021 C ATOM 31 C LIG 1 -9.780 -0.215 -0.218 0.00 0.00 +0.109 C ATOM 32 O LIG 1 -10.025 2.382 -1.201 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 33 C LIG 1 -7.926 3.179 -0.300 0.00 0.00 +0.162 C BRANCH 33 36 ATOM 34 C LIG 1 -7.085 5.536 -3.159 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -6.833 4.637 -1.979 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -7.968 4.149 -1.389 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -8.865 4.250 -1.849 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.698 4.388 -1.583 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -8.156 3.830 1.089 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -6.901 4.567 1.569 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -9.364 4.773 1.130 0.00 0.00 +0.009 C ENDBRANCH 33 39 ENDBRANCH 26 33 ENDBRANCH 22 28 ENDBRANCH 1 23 BRANCH 16 42 ATOM 42 C LIG 1 2.328 -1.215 -1.258 0.00 0.00 +0.234 C ATOM 43 N LIG 1 3.255 -0.206 -1.200 0.00 0.00 -0.302 N ATOM 44 H LIG 1 3.321 0.496 -1.936 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 2.228 -2.073 -0.385 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 4.228 -0.079 -0.107 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 C LIG 1 4.843 1.329 -0.261 0.00 0.00 +0.234 C ATOM 48 N LIG 1 5.481 1.802 0.857 0.00 0.00 -0.303 N ATOM 49 H LIG 1 5.541 1.198 1.677 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 4.781 1.952 -1.319 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 6.405 2.926 0.824 0.00 0.00 +0.156 C ATOM 52 C LIG 1 5.700 4.224 1.180 0.00 0.00 +0.038 C BRANCH 51 53 ATOM 53 C LIG 1 7.539 2.608 1.827 0.00 0.00 +0.234 C ATOM 54 N LIG 1 8.601 3.477 1.799 0.00 0.00 -0.302 N ATOM 55 H LIG 1 8.689 4.103 0.997 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 7.493 1.645 2.596 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 9.795 3.278 2.601 0.00 0.00 +0.160 C BRANCH 57 58 ATOM 58 C LIG 1 10.572 4.602 2.699 0.00 0.00 +0.231 C ATOM 59 O LIG 1 10.402 5.548 1.935 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 11.535 4.656 3.665 0.00 0.00 -0.328 N ATOM 61 H LIG 1 11.522 4.040 4.466 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 11.997 5.549 3.783 0.00 0.00 +0.145 HD ENDBRANCH 57 58 BRANCH 57 63 ATOM 63 C LIG 1 10.690 2.139 2.079 0.00 0.00 +0.057 C BRANCH 63 64 ATOM 64 C LIG 1 11.300 2.366 0.683 0.00 0.00 +0.208 C BRANCH 64 65 ATOM 65 C LIG 1 10.273 2.153 -0.405 0.00 0.00 +0.319 C ATOM 66 O LIG 1 9.518 3.049 -0.773 0.00 0.00 -0.250 OA BRANCH 65 67 ATOM 67 O LIG 1 10.163 0.908 -0.912 0.00 0.00 -0.480 OA ATOM 68 H LIG 1 10.841 0.256 -0.613 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 BRANCH 64 69 ATOM 69 C LIG 1 12.498 1.475 0.549 0.00 0.00 +0.319 C ATOM 70 O LIG 1 12.493 0.345 0.084 0.00 0.00 -0.250 OA BRANCH 69 71 ATOM 71 O LIG 1 13.622 2.011 1.059 0.00 0.00 -0.480 OA ATOM 72 H LIG 1 14.325 1.341 0.915 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 64 69 ENDBRANCH 63 64 ENDBRANCH 57 63 ENDBRANCH 54 57 ENDBRANCH 51 53 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 73 ATOM 73 C LIG 1 5.317 -1.151 -0.216 0.00 0.00 +0.152 C BRANCH 73 74 ATOM 74 C LIG 1 6.311 -1.166 0.914 0.00 0.00 +0.307 C ATOM 75 O LIG 1 7.430 -1.647 0.856 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 5.864 -0.616 2.057 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 6.654 -0.604 2.648 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 46 73 ENDBRANCH 43 46 ENDBRANCH 16 42 BRANCH 11 78 ATOM 78 C LIG 1 -0.186 -5.147 -0.919 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 1.043 -5.333 -0.059 0.00 0.00 -0.045 A ATOM 80 C LIG 1 2.226 -5.843 -0.618 0.00 0.00 +0.006 A ATOM 81 C LIG 1 3.376 -5.976 0.160 0.00 0.00 +0.033 A ATOM 82 C LIG 1 3.343 -5.599 1.509 0.00 0.00 +0.126 A ATOM 83 C LIG 1 2.171 -5.090 2.079 0.00 0.00 +0.033 A ATOM 84 C LIG 1 1.026 -4.959 1.292 0.00 0.00 +0.006 A BRANCH 82 85 ATOM 85 N LIG 1 4.551 -5.744 2.334 0.00 0.00 +0.056 N ATOM 86 O LIG 1 5.570 -6.206 1.790 0.00 0.00 -0.126 OA ATOM 87 O LIG 1 4.486 -5.399 3.526 0.00 0.00 -0.126 OA ENDBRANCH 82 85 ENDBRANCH 78 79 ENDBRANCH 11 78 BRANCH 6 88 ATOM 88 C LIG 1 -4.257 -3.246 0.615 0.00 0.00 +0.041 C BRANCH 88 89 ATOM 89 C LIG 1 -4.660 -4.724 0.566 0.00 0.00 +0.098 C BRANCH 89 90 ATOM 90 C LIG 1 -5.987 -4.960 1.256 0.00 0.00 +0.211 C ATOM 91 O LIG 1 -6.552 -4.147 1.974 0.00 0.00 -0.276 OA ATOM 92 N LIG 1 -6.513 -6.202 1.061 0.00 0.00 -0.329 N ATOM 93 H LIG 1 -7.454 -6.333 1.418 0.00 0.00 +0.145 HD ATOM 94 H LIG 1 -6.274 -6.727 0.229 0.00 0.00 +0.145 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 6 88 TORSDOF 27