REMARK Name = BDB043672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 1.418 0.073 1.245 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N UNK 1 -0.851 -0.480 0.432 0.00 0.00 -0.308 N ATOM 3 H UNK 1 -1.169 -0.087 1.311 0.00 0.00 +0.149 HD ATOM 4 C UNK 1 0.508 -0.734 0.290 0.00 0.00 +0.234 C ATOM 5 O UNK 1 0.943 -1.507 -0.561 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK 1 -1.854 -1.218 -0.363 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C UNK 1 -3.018 -0.247 -0.734 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O UNK 1 -2.473 1.023 -1.122 0.00 0.00 -0.390 OA ATOM 9 H UNK 1 -1.673 1.151 -0.580 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C UNK 1 -3.864 -0.756 -1.913 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C UNK 1 -5.032 0.185 -2.303 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N UNK 1 -6.206 0.416 -0.176 0.00 0.00 -0.304 N ATOM 13 H UNK 1 -5.604 1.226 -0.042 0.00 0.00 +0.149 HD ATOM 14 C UNK 1 -6.254 -0.137 -1.435 0.00 0.00 +0.217 C ATOM 15 O UNK 1 -7.175 -0.864 -1.795 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C UNK 1 -7.345 0.338 0.738 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C UNK 1 -7.497 1.711 1.430 0.00 0.00 +0.234 C ATOM 18 N UNK 1 -8.634 1.853 2.190 0.00 0.00 -0.308 N ATOM 19 H UNK 1 -9.414 1.236 1.987 0.00 0.00 +0.149 HD ATOM 20 O UNK 1 -6.658 2.604 1.307 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C UNK 1 -9.028 3.147 2.711 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C UNK 1 -9.963 3.842 1.750 0.00 0.00 +0.058 A ATOM 23 N UNK 1 -11.129 3.201 1.465 0.00 0.00 -0.258 NA ATOM 24 C UNK 1 -11.966 3.803 0.591 0.00 0.00 +0.111 A ATOM 25 C UNK 1 -11.703 5.015 -0.022 0.00 0.00 +0.020 A ATOM 26 C UNK 1 -10.503 5.652 0.274 0.00 0.00 +0.003 A ATOM 27 C UNK 1 -9.617 5.061 1.171 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C UNK 1 -7.250 -0.838 1.748 0.00 0.00 +0.015 C ATOM 29 C UNK 1 -7.749 -2.139 1.102 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C UNK 1 -5.245 0.082 3.098 0.00 0.00 +0.004 C ATOM 31 C UNK 1 -5.853 -1.095 2.352 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 32 ATOM 32 C UNK 1 -5.331 0.133 -3.832 0.00 0.00 -0.005 C ATOM 33 C UNK 1 -5.622 -1.262 -4.395 0.00 0.00 +0.008 C ATOM 34 C UNK 1 -6.447 1.106 -4.226 0.00 0.00 +0.008 C ENDBRANCH 11 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C UNK 1 -2.380 -2.446 0.415 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C UNK 1 -1.343 -3.550 0.728 0.00 0.00 -0.009 C ATOM 37 C UNK 1 -1.935 -4.529 1.764 0.00 0.00 +0.003 C ATOM 38 C UNK 1 -1.121 -5.815 1.834 0.00 0.00 +0.000 C ATOM 39 C UNK 1 -1.133 -6.567 0.504 0.00 0.00 +0.000 C ATOM 40 C UNK 1 -1.437 -5.674 -0.698 0.00 0.00 +0.000 C ATOM 41 C UNK 1 -0.838 -4.279 -0.536 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 42 ATOM 42 N UNK 1 2.597 -0.684 1.746 0.00 0.00 -0.291 N ATOM 43 C UNK 1 3.631 -1.251 0.987 0.00 0.00 +0.237 C ATOM 44 O UNK 1 4.359 -2.120 1.487 0.00 0.00 -0.274 OA ATOM 45 C UNK 1 2.499 -1.158 3.123 0.00 0.00 +0.133 C BRANCH 43 46 ATOM 46 C UNK 1 3.921 -0.734 -0.428 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 N UNK 1 4.800 0.437 -0.361 0.00 0.00 -0.302 N ATOM 48 H UNK 1 4.338 1.345 -0.409 0.00 0.00 +0.150 HD ATOM 49 C UNK 1 6.159 0.414 -0.143 0.00 0.00 +0.234 C ATOM 50 O UNK 1 6.817 -0.613 -0.018 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C UNK 1 6.803 1.821 -0.190 0.00 0.00 +0.162 C ATOM 52 N UNK 1 8.167 1.807 0.331 0.00 0.00 -0.290 N ATOM 53 C UNK 1 8.417 1.879 1.683 0.00 0.00 +0.216 C ATOM 54 O UNK 1 7.520 2.063 2.503 0.00 0.00 -0.276 OA ATOM 55 C UNK 1 9.145 1.700 -0.740 0.00 0.00 +0.108 C ATOM 56 C UNK 1 8.327 1.631 -2.023 0.00 0.00 +0.021 C ATOM 57 C UNK 1 6.990 2.265 -1.642 0.00 0.00 +0.033 C BRANCH 53 58 ATOM 58 C UNK 1 9.877 1.738 2.093 0.00 0.00 +0.098 C BRANCH 58 59 ATOM 59 C UNK 1 10.087 1.966 3.593 0.00 0.00 +0.039 C BRANCH 59 60 ATOM 60 C UNK 1 11.535 1.820 4.079 0.00 0.00 +0.161 C BRANCH 60 61 ATOM 61 N UNK 1 12.469 2.806 3.453 0.00 0.00 -0.318 NA ATOM 62 H UNK 1 12.188 3.740 3.772 0.00 0.00 +0.119 HD ATOM 63 H UNK 1 12.301 2.826 2.443 0.00 0.00 +0.119 HD ENDBRANCH 60 61 BRANCH 60 64 ATOM 64 C UNK 1 12.099 0.403 3.866 0.00 0.00 +0.322 C ATOM 65 O UNK 1 11.496 -0.638 4.063 0.00 0.00 -0.249 OA BRANCH 64 66 ATOM 66 O UNK 1 13.393 0.451 3.443 0.00 0.00 -0.480 OA ATOM 67 H UNK 1 13.624 1.413 3.409 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 60 64 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 53 58 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 68 ATOM 68 C UNK 1 4.397 -1.870 -1.352 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C UNK 1 4.406 -1.454 -2.810 0.00 0.00 -0.045 A ATOM 70 C UNK 1 3.205 -1.360 -3.530 0.00 0.00 +0.004 A ATOM 71 C UNK 1 3.214 -0.957 -4.865 0.00 0.00 +0.000 A ATOM 72 C UNK 1 4.418 -0.642 -5.491 0.00 0.00 +0.000 A ATOM 73 C UNK 1 5.617 -0.734 -4.785 0.00 0.00 +0.000 A ATOM 74 C UNK 1 5.611 -1.141 -3.451 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 46 68 ENDBRANCH 43 46 ENDBRANCH 1 42 BRANCH 1 75 ATOM 75 C UNK 1 1.613 1.554 0.864 0.00 0.00 +0.089 C BRANCH 75 76 ATOM 76 C UNK 1 1.910 1.901 -0.557 0.00 0.00 +0.061 A ATOM 77 N UNK 1 3.074 2.577 -0.871 0.00 0.00 -0.241 NA ATOM 78 C UNK 1 3.050 2.748 -2.174 0.00 0.00 +0.196 A ATOM 79 N UNK 1 1.934 2.198 -2.726 0.00 0.00 -0.351 N ATOM 80 H UNK 1 1.710 2.170 -3.709 0.00 0.00 +0.166 HD ATOM 81 C UNK 1 1.180 1.683 -1.705 0.00 0.00 +0.107 A ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 30