REMARK Name = BDB013773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.424 -1.802 -0.414 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.860 -3.037 -0.056 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.473 -3.190 0.017 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.373 -2.112 -0.265 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.180 -0.883 -0.645 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.568 -0.733 -0.720 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.845 -2.333 -0.188 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.625 -1.236 0.117 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.184 -0.349 0.328 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.308 -3.454 -0.364 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.069 -1.351 0.216 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.745 -0.130 0.854 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.063 -0.064 0.245 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.059 0.847 0.498 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -8.067 0.907 -0.216 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.183 -1.009 -0.858 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.749 -1.433 -1.157 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.036 -2.225 -0.447 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.576 -2.910 -1.515 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.521 -2.508 -2.442 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.176 -2.579 0.723 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.475 -4.040 -1.338 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.700 -3.819 -2.205 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.909 -4.540 -3.395 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.048 -4.274 -4.170 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.958 -3.288 -3.787 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.745 -2.562 -2.620 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.972 -5.640 -3.829 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.601 -5.555 -3.163 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.624 -2.825 -1.834 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.753 -5.356 -1.657 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -6.881 1.825 1.686 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -7.746 1.460 2.933 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -9.253 1.383 2.623 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -7.531 2.531 4.028 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -7.301 0.105 3.518 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -7.227 3.140 1.135 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.169 3.204 0.771 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -6.264 3.895 0.491 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -5.067 3.612 0.550 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.802 5.158 -0.235 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -7.891 4.832 -1.255 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -5.683 5.952 -0.806 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -4.930 5.943 -0.111 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -5.144 5.416 -2.050 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.928 -1.653 -0.528 0.00 0.00 +0.143 C BRANCH 46 48 ATOM 47 C LIG 1 4.781 0.621 -0.341 0.00 0.00 +0.241 C ATOM 48 N LIG 1 4.477 -0.581 0.316 0.00 0.00 -0.295 N ATOM 49 O LIG 1 4.597 0.732 -1.561 0.00 0.00 -0.273 OA BRANCH 47 52 ATOM 50 C LIG 1 7.510 2.394 -0.738 0.00 0.00 +0.237 C ATOM 51 N LIG 1 6.184 2.668 -0.434 0.00 0.00 -0.284 N ATOM 52 C LIG 1 5.338 1.843 0.470 0.00 0.00 +0.193 C ATOM 53 C LIG 1 4.217 2.692 1.066 0.00 0.00 -0.015 A ATOM 54 C LIG 1 3.530 3.598 0.236 0.00 0.00 -0.040 A ATOM 55 C LIG 1 2.447 4.334 0.731 0.00 0.00 +0.004 A ATOM 56 C LIG 1 2.073 4.208 2.067 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.782 3.358 2.912 0.00 0.00 +0.000 A ATOM 58 C LIG 1 3.995 3.749 -1.185 0.00 0.00 +0.054 C ATOM 59 C LIG 1 3.852 2.608 2.417 0.00 0.00 +0.006 A ATOM 60 C LIG 1 5.526 3.699 -1.254 0.00 0.00 +0.113 C ATOM 61 O LIG 1 8.105 3.023 -1.626 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 8.292 1.308 0.054 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.221 1.916 1.157 0.00 0.00 -0.011 C ATOM 64 C LIG 1 10.284 2.880 0.587 0.00 0.00 +0.013 C ATOM 65 C LIG 1 9.961 0.776 1.887 0.00 0.00 +0.013 C ATOM 66 C LIG 1 8.393 2.680 2.209 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 8.486 -0.488 -1.631 0.00 0.00 +0.230 C ATOM 68 N LIG 1 9.060 0.584 -0.966 0.00 0.00 -0.302 N ATOM 69 H LIG 1 9.658 1.173 -1.535 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 7.441 -1.015 -1.259 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 9.299 -0.971 -2.852 0.00 0.00 +0.137 C ATOM 72 C LIG 1 8.340 -1.271 -4.004 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 11.130 -1.962 -1.570 0.00 0.00 +0.101 C ATOM 74 N LIG 1 10.060 -2.199 -2.531 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 10.461 -2.571 -3.392 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 47 52 BRANCH 48 76 ATOM 76 C LIG 1 4.346 -0.712 1.776 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 4.653 -2.079 2.413 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 6.124 -2.315 2.666 0.00 0.00 -0.046 A ATOM 79 C LIG 1 6.998 -2.594 1.609 0.00 0.00 +0.004 A ATOM 80 C LIG 1 8.351 -2.833 1.849 0.00 0.00 +0.000 A ATOM 81 C LIG 1 8.846 -2.806 3.150 0.00 0.00 +0.000 A ATOM 82 C LIG 1 7.988 -2.526 4.212 0.00 0.00 +0.000 A ATOM 83 C LIG 1 6.635 -2.280 3.972 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 48 76 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 20