REMARK Name = BDB015298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.329 1.389 -0.426 0.00 0.00 +0.245 C ATOM 2 N LIG 1 -0.370 1.223 0.942 0.00 0.00 -0.297 N ATOM 3 H LIG 1 -1.259 1.166 1.426 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.707 1.541 -1.064 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.998 0.735 -0.064 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.261 0.349 -1.175 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.534 1.098 -2.443 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.304 1.238 -3.372 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.013 1.339 -2.597 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -3.864 0.506 -1.471 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.673 0.525 -0.739 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.631 1.374 -1.137 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -1.774 2.178 -2.274 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -2.965 2.166 -3.003 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -5.010 -0.409 -1.135 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -7.998 1.455 -0.197 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.669 0.468 -3.274 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.901 -0.859 -3.001 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.535 -1.217 -2.128 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.213 1.063 -4.202 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.919 -1.638 -3.681 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -8.515 -3.099 -3.624 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -9.134 -4.008 -2.746 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -8.695 -5.338 -2.710 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.639 -5.763 -3.519 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.020 -4.865 -4.381 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.310 -3.605 -1.892 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -10.458 -2.094 -1.732 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -7.454 -3.542 -4.434 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.308 -1.388 -3.076 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -6.573 0.301 1.368 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -5.548 2.339 2.318 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -6.668 1.542 2.149 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -7.556 2.032 2.058 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.403 1.955 2.074 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.868 3.768 2.814 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -6.156 4.654 1.604 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -4.636 3.759 4.906 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -4.723 4.325 3.563 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -3.870 4.075 3.055 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -7.448 -0.844 1.967 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -7.272 -2.139 1.149 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.949 -0.500 2.010 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.975 -1.135 3.409 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 2 45 ATOM 45 C LIG 1 0.836 1.073 1.727 0.00 0.00 +0.111 C ATOM 46 C LIG 1 0.871 1.736 3.097 0.00 0.00 +0.038 C ATOM 47 C LIG 1 1.704 2.294 1.987 0.00 0.00 +0.038 C BRANCH 45 48 ATOM 48 C LIG 1 1.536 -0.263 1.580 0.00 0.00 +0.237 C ATOM 49 N LIG 1 2.333 -0.365 0.467 0.00 0.00 -0.309 N ATOM 50 H LIG 1 2.377 0.447 -0.160 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 1.364 -1.161 2.395 0.00 0.00 -0.273 OA BRANCH 49 52 ATOM 52 C LIG 1 3.038 -1.587 0.128 0.00 0.00 +0.092 C ATOM 53 C LIG 1 4.285 -1.815 0.993 0.00 0.00 +0.131 C ATOM 54 N LIG 1 5.381 -1.178 0.265 0.00 0.00 -0.287 N ATOM 55 C LIG 1 6.703 -1.140 0.640 0.00 0.00 +0.237 C ATOM 56 O LIG 1 7.583 -0.817 -0.170 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 4.992 -0.878 -1.112 0.00 0.00 +0.164 C ATOM 58 C LIG 1 3.620 -1.537 -1.286 0.00 0.00 +0.055 C BRANCH 57 59 ATOM 59 C LIG 1 4.937 0.650 -1.311 0.00 0.00 +0.234 C ATOM 60 N LIG 1 6.138 1.216 -1.684 0.00 0.00 -0.307 N ATOM 61 H LIG 1 6.949 0.610 -1.779 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 3.935 1.324 -1.076 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 6.241 2.623 -2.021 0.00 0.00 +0.103 C ATOM 64 C LIG 1 7.644 3.199 -1.902 0.00 0.00 -0.024 A ATOM 65 C LIG 1 7.860 4.480 -2.457 0.00 0.00 -0.042 A ATOM 66 C LIG 1 9.113 5.093 -2.349 0.00 0.00 +0.004 A ATOM 67 C LIG 1 10.160 4.436 -1.705 0.00 0.00 +0.000 A ATOM 68 C LIG 1 9.954 3.175 -1.152 0.00 0.00 +0.000 A ATOM 69 C LIG 1 6.694 5.205 -3.085 0.00 0.00 +0.035 C ATOM 70 C LIG 1 5.832 4.284 -3.950 0.00 0.00 +0.007 C ATOM 71 C LIG 1 8.703 2.561 -1.244 0.00 0.00 +0.006 A ATOM 72 C LIG 1 5.748 2.834 -3.463 0.00 0.00 +0.027 C ENDBRANCH 60 63 ENDBRANCH 57 59 BRANCH 55 73 ATOM 73 C LIG 1 7.073 -1.492 2.106 0.00 0.00 +0.164 C BRANCH 73 74 ATOM 74 N LIG 1 8.316 -2.271 2.000 0.00 0.00 -0.302 N ATOM 75 H LIG 1 9.085 -1.789 1.549 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 8.260 -3.636 1.783 0.00 0.00 +0.230 C ATOM 77 O LIG 1 7.219 -4.287 1.860 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 9.622 -4.264 1.414 0.00 0.00 +0.137 C ATOM 79 C LIG 1 9.851 -4.089 -0.086 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 9.649 -5.705 1.736 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 8.780 -6.116 1.390 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 9.737 -5.942 3.171 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 83 ATOM 83 C LIG 1 7.248 -0.242 3.028 0.00 0.00 -0.011 C ATOM 84 C LIG 1 8.299 0.749 2.495 0.00 0.00 +0.013 C ATOM 85 C LIG 1 7.690 -0.707 4.435 0.00 0.00 +0.013 C ATOM 86 C LIG 1 5.915 0.515 3.186 0.00 0.00 +0.013 C ENDBRANCH 73 83 ENDBRANCH 55 73 ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 2 45 TORSDOF 18