REMARK Name = BDB064796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.192 -1.982 0.359 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.250 -1.450 -0.041 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.869 -1.476 0.766 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.906 -0.763 1.483 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.310 -1.999 -1.138 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.487 -0.774 0.591 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -3.577 0.209 -0.367 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.503 -0.651 -0.460 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.492 -1.388 -1.160 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.636 1.116 0.458 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.703 -0.078 -1.382 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 -6.339 -0.972 0.238 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.024 -0.054 -0.746 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -6.795 0.161 -1.369 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.461 -1.568 0.865 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.844 -1.318 0.368 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 -9.431 0.592 0.625 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.687 -0.253 -0.175 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -8.799 -0.156 -1.181 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -9.430 0.502 1.847 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -10.142 1.729 -0.144 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -12.159 -0.286 -1.312 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -11.279 0.598 -2.156 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -10.346 1.392 -1.565 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -9.917 2.013 -2.243 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -11.380 0.627 -3.382 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -11.419 2.248 0.543 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -11.215 3.085 1.812 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -10.372 4.358 1.653 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -10.827 5.327 0.561 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -12.216 5.721 0.737 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -12.460 6.453 0.069 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -12.347 6.122 1.666 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 34 ATOM 34 C LIG 1 -8.102 -2.642 -0.373 0.00 0.00 +0.034 C BRANCH 34 35 ATOM 35 C LIG 1 -9.526 -3.212 -0.210 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -9.838 -3.599 1.237 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -9.712 -4.427 -1.118 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 16 34 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 38 ATOM 38 C LIG 1 -4.594 0.944 -2.514 0.00 0.00 +0.152 C BRANCH 38 39 ATOM 39 C LIG 1 -5.553 0.606 -3.615 0.00 0.00 +0.307 C ATOM 40 O LIG 1 -6.653 0.091 -3.471 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.109 0.974 -4.829 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -5.822 0.727 -5.457 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 11 38 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 43 ATOM 43 C LIG 1 -2.023 -1.632 1.751 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 C LIG 1 -2.552 -0.786 2.904 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 -3.436 -1.581 3.819 0.00 0.00 +0.305 C ATOM 46 O LIG 1 -3.067 -2.059 4.878 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -4.694 -1.710 3.367 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -4.835 -1.484 2.406 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 6 43 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 49 ATOM 49 C LIG 1 2.992 -0.851 -0.346 0.00 0.00 +0.234 C ATOM 50 N LIG 1 4.212 -1.231 -0.861 0.00 0.00 -0.300 N ATOM 51 H LIG 1 4.600 -2.084 -0.459 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 2.594 0.315 -0.370 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 5.272 -0.290 -1.266 0.00 0.00 +0.187 C BRANCH 53 54 ATOM 54 C LIG 1 6.109 -0.004 0.004 0.00 0.00 +0.236 C ATOM 55 N LIG 1 6.667 1.243 0.148 0.00 0.00 -0.305 N ATOM 56 H LIG 1 6.142 1.987 -0.307 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 6.365 -0.910 0.805 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 7.242 1.639 1.435 0.00 0.00 +0.200 C BRANCH 58 59 ATOM 59 C LIG 1 8.606 1.043 1.833 0.00 0.00 +0.231 C ATOM 60 N LIG 1 9.135 0.114 0.949 0.00 0.00 -0.303 N ATOM 61 H LIG 1 8.400 -0.349 0.431 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 9.170 1.367 2.877 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 10.237 -0.743 1.398 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C LIG 1 11.513 0.121 1.546 0.00 0.00 +0.234 C ATOM 65 N LIG 1 11.665 1.067 0.542 0.00 0.00 -0.302 N ATOM 66 H LIG 1 10.780 1.346 0.128 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 12.375 -0.096 2.394 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 12.635 2.135 0.714 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 C LIG 1 11.849 3.313 1.317 0.00 0.00 +0.231 C ATOM 70 O LIG 1 10.801 3.739 0.832 0.00 0.00 -0.274 OA ATOM 71 N LIG 1 12.397 3.896 2.426 0.00 0.00 -0.328 N ATOM 72 H LIG 1 12.938 3.299 3.047 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 11.774 4.537 2.902 0.00 0.00 +0.145 HD ENDBRANCH 68 69 BRANCH 68 74 ATOM 74 C LIG 1 13.248 2.537 -0.628 0.00 0.00 +0.041 C BRANCH 74 75 ATOM 75 C LIG 1 14.474 3.431 -0.452 0.00 0.00 +0.098 C BRANCH 75 76 ATOM 76 C LIG 1 14.992 3.877 -1.797 0.00 0.00 +0.211 C ATOM 77 O LIG 1 15.943 3.354 -2.361 0.00 0.00 -0.276 OA ATOM 78 N LIG 1 14.302 4.900 -2.379 0.00 0.00 -0.329 N ATOM 79 H LIG 1 14.663 5.269 -3.249 0.00 0.00 +0.145 HD ATOM 80 H LIG 1 13.656 5.476 -1.856 0.00 0.00 +0.145 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 68 74 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 81 ATOM 81 C LIG 1 10.541 -1.851 0.376 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 9.399 -2.827 0.089 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 8.942 -3.593 1.302 0.00 0.00 +0.305 C ATOM 84 O LIG 1 9.543 -3.723 2.354 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 7.758 -4.197 1.089 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 7.551 -4.640 1.940 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 63 81 ENDBRANCH 60 63 ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 87 ATOM 87 C LIG 1 4.891 0.950 -2.111 0.00 0.00 +0.141 C ATOM 88 C LIG 1 4.007 0.635 -3.309 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O LIG 1 4.307 1.985 -1.320 0.00 0.00 -0.390 OA ATOM 90 H LIG 1 3.439 1.637 -1.012 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 53 87 ENDBRANCH 50 53 ENDBRANCH 1 49 BRANCH 1 91 ATOM 91 C LIG 1 2.166 -3.308 -0.425 0.00 0.00 +0.043 C BRANCH 91 92 ATOM 92 C LIG 1 1.441 -4.446 0.303 0.00 0.00 +0.123 C BRANCH 92 93 ATOM 93 C LIG 1 2.214 -4.940 1.499 0.00 0.00 +0.305 C ATOM 94 O LIG 1 3.352 -4.595 1.781 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 1.519 -5.830 2.240 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 0.616 -6.016 1.918 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 1 91 TORSDOF 45