REMARK Name = BDB060229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.582 2.252 1.659 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.228 2.024 1.835 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.034 1.094 2.147 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -2.051 3.393 1.597 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.467 0.995 1.565 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 -4.875 0.587 2.055 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.857 1.427 1.680 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.075 2.330 1.265 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.673 -0.574 2.404 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -6.284 1.230 1.992 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 -7.792 -0.591 1.258 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -7.284 0.210 2.250 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -7.467 -0.026 3.225 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -7.458 -0.495 0.079 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -8.796 -1.649 1.754 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 -10.819 -0.981 0.549 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -9.772 -1.874 0.681 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -9.380 -2.221 -0.187 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -11.019 -0.082 1.371 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -11.762 -1.197 -0.660 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 -14.987 0.818 -0.656 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -14.071 -0.325 -0.998 0.00 0.00 +0.211 C ATOM 23 N LIG 1 -12.783 -0.151 -0.561 0.00 0.00 -0.304 N ATOM 24 H LIG 1 -12.581 0.592 0.105 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -14.460 -1.323 -1.595 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 -11.027 -1.104 -2.009 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 -10.711 -2.471 -2.652 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -9.739 -2.293 -3.825 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -11.978 -3.182 -3.140 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 -8.036 -2.922 2.129 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 -8.308 -3.299 3.559 0.00 0.00 +0.307 C ATOM 32 O LIG 1 -8.584 -2.547 4.484 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -8.192 -4.624 3.763 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 -8.415 -4.756 4.710 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 -6.394 2.394 2.993 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 -7.786 3.038 3.026 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 -8.757 2.449 4.016 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -9.794 2.986 4.377 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.417 1.243 4.509 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -9.172 1.022 5.097 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 -2.192 0.173 0.292 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -2.761 0.780 -0.972 0.00 0.00 -0.042 A ATOM 43 C LIG 1 -2.083 1.792 -1.657 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -2.671 2.332 -2.792 0.00 0.00 +0.111 A ATOM 45 N LIG 1 -3.860 1.932 -3.289 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -4.496 0.948 -2.620 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -3.995 0.352 -1.472 0.00 0.00 +0.023 A ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 48 ATOM 48 C LIG 1 0.610 3.111 2.380 0.00 0.00 +0.187 C BRANCH 48 49 ATOM 49 C LIG 1 2.039 3.001 1.822 0.00 0.00 +0.236 C ATOM 50 N LIG 1 2.105 2.826 0.447 0.00 0.00 -0.305 N ATOM 51 H LIG 1 1.230 2.977 -0.041 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 3.045 3.162 2.505 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 3.316 3.269 -0.246 0.00 0.00 +0.200 C BRANCH 53 54 ATOM 54 C LIG 1 4.526 2.343 -0.093 0.00 0.00 +0.231 C ATOM 55 N LIG 1 4.199 1.002 -0.012 0.00 0.00 -0.303 N ATOM 56 H LIG 1 3.278 0.834 0.372 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 5.681 2.748 -0.184 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 5.253 0.037 0.280 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 6.258 -0.034 -0.897 0.00 0.00 +0.234 C ATOM 60 N LIG 1 7.566 0.077 -0.492 0.00 0.00 -0.302 N ATOM 61 H LIG 1 7.763 0.474 0.426 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 5.926 -0.227 -2.065 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 8.687 0.067 -1.432 0.00 0.00 +0.163 C BRANCH 63 64 ATOM 64 C LIG 1 9.918 -0.286 -0.573 0.00 0.00 +0.234 C ATOM 65 N LIG 1 10.915 -0.987 -1.217 0.00 0.00 -0.302 N ATOM 66 H LIG 1 10.992 -0.898 -2.230 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 9.988 0.008 0.625 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 12.092 -1.443 -0.499 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 C LIG 1 13.265 -0.493 -0.798 0.00 0.00 +0.231 C ATOM 70 O LIG 1 13.534 -0.058 -1.912 0.00 0.00 -0.274 OA ATOM 71 N LIG 1 14.078 -0.211 0.262 0.00 0.00 -0.328 N ATOM 72 H LIG 1 13.722 -0.255 1.211 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 14.821 0.454 0.077 0.00 0.00 +0.145 HD ENDBRANCH 68 69 BRANCH 68 74 ATOM 74 C LIG 1 12.503 -2.864 -0.918 0.00 0.00 +0.034 C BRANCH 74 75 ATOM 75 C LIG 1 11.544 -4.010 -0.530 0.00 0.00 -0.015 C ATOM 76 C LIG 1 11.257 -4.044 0.966 0.00 0.00 +0.007 C ATOM 77 C LIG 1 10.239 -4.009 -1.325 0.00 0.00 +0.007 C ENDBRANCH 74 75 ENDBRANCH 68 74 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 78 ATOM 78 C LIG 1 8.850 1.427 -2.118 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 9.732 1.361 -3.345 0.00 0.00 -0.045 A ATOM 80 C LIG 1 9.217 0.894 -4.566 0.00 0.00 +0.004 A ATOM 81 C LIG 1 10.038 0.814 -5.691 0.00 0.00 +0.000 A ATOM 82 C LIG 1 11.375 1.197 -5.609 0.00 0.00 +0.000 A ATOM 83 C LIG 1 11.894 1.656 -4.400 0.00 0.00 +0.000 A ATOM 84 C LIG 1 11.075 1.746 -3.275 0.00 0.00 +0.004 A ENDBRANCH 78 79 ENDBRANCH 63 78 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 85 ATOM 85 C LIG 1 4.644 -1.354 0.528 0.00 0.00 +0.043 C BRANCH 85 86 ATOM 86 C LIG 1 5.657 -2.489 0.709 0.00 0.00 +0.123 C BRANCH 86 87 ATOM 87 C LIG 1 6.616 -2.250 1.844 0.00 0.00 +0.305 C ATOM 88 O LIG 1 6.461 -1.478 2.774 0.00 0.00 -0.251 OA BRANCH 87 89 ATOM 89 O LIG 1 7.720 -3.009 1.749 0.00 0.00 -0.481 OA ATOM 90 H LIG 1 8.275 -2.733 2.508 0.00 0.00 +0.295 HD ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 58 85 ENDBRANCH 55 58 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 91 ATOM 91 C LIG 1 0.594 3.118 3.932 0.00 0.00 +0.141 C ATOM 92 C LIG 1 0.979 4.469 4.523 0.00 0.00 +0.040 C BRANCH 91 93 ATOM 93 O LIG 1 -0.717 2.789 4.425 0.00 0.00 -0.390 OA ATOM 94 H LIG 1 -1.331 3.480 4.116 0.00 0.00 +0.210 HD ENDBRANCH 91 93 ENDBRANCH 48 91 ENDBRANCH 2 48 TORSDOF 39