REMARK Name = BDB044368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 1.249 -0.229 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.519 0.148 -0.450 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.534 -0.238 -1.389 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.533 -0.139 0.433 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.617 0.406 1.533 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.518 -1.212 -0.075 0.00 0.00 +0.162 C ATOM 7 N LIG 1 3.674 -1.303 0.809 0.00 0.00 -0.288 N ATOM 8 C LIG 1 4.692 -0.378 0.730 0.00 0.00 +0.237 C ATOM 9 O LIG 1 4.666 0.540 -0.097 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 3.663 -2.538 1.579 0.00 0.00 +0.109 C ATOM 11 C LIG 1 2.268 -3.107 1.364 0.00 0.00 +0.021 C ATOM 12 C LIG 1 1.900 -2.611 -0.032 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 C LIG 1 5.819 -0.475 1.774 0.00 0.00 +0.165 C BRANCH 13 14 ATOM 14 N LIG 1 7.024 0.106 1.180 0.00 0.00 -0.302 N ATOM 15 H LIG 1 6.946 1.080 0.916 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 7.912 -0.683 0.477 0.00 0.00 +0.231 C ATOM 17 O LIG 1 7.835 -1.911 0.472 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 9.065 0.099 -0.176 0.00 0.00 +0.140 C ATOM 19 N LIG 1 9.757 -0.709 -1.199 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 10.296 -1.452 -0.756 0.00 0.00 +0.123 HD ATOM 21 C LIG 1 10.586 0.236 -1.931 0.00 0.00 +0.081 C ATOM 22 C LIG 1 9.673 1.439 -2.100 0.00 0.00 +0.017 C ATOM 23 C LIG 1 8.653 1.333 -0.968 0.00 0.00 +0.029 C ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 24 ATOM 24 C LIG 1 5.370 0.288 3.027 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 6.321 0.134 4.165 0.00 0.00 +0.061 A ATOM 26 N LIG 1 7.133 1.178 4.550 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 7.843 0.721 5.554 0.00 0.00 +0.196 A ATOM 28 N LIG 1 7.524 -0.575 5.842 0.00 0.00 -0.351 N ATOM 29 H LIG 1 7.946 -1.144 6.564 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 6.548 -0.965 4.968 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N LIG 1 -2.713 1.887 -0.842 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.617 2.444 0.000 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -1.698 0.973 -1.042 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -1.793 0.011 -1.801 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.123 1.621 -1.194 0.00 0.00 +0.165 C BRANCH 35 38 ATOM 36 N LIG 1 -6.113 0.629 -0.066 0.00 0.00 -0.308 N ATOM 37 H LIG 1 -6.476 0.520 -1.015 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.766 0.898 0.021 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -4.129 0.656 1.051 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.801 -0.181 0.950 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 C LIG 1 -6.147 -1.608 0.975 0.00 0.00 +0.143 C BRANCH 41 42 ATOM 42 O LIG 1 -5.174 -1.656 2.040 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 -4.601 -0.862 1.908 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -7.075 -2.810 1.132 0.00 0.00 +0.128 C BRANCH 44 45 ATOM 45 C LIG 1 -6.335 -4.050 0.680 0.00 0.00 +0.213 C ATOM 46 O LIG 1 -6.539 -4.599 -0.399 0.00 0.00 -0.276 OA ATOM 47 N LIG 1 -5.375 -4.494 1.539 0.00 0.00 -0.329 N ATOM 48 H LIG 1 -4.965 -3.806 2.168 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -4.758 -5.214 1.189 0.00 0.00 +0.145 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 50 ATOM 50 C LIG 1 -8.322 -0.164 0.698 0.00 0.00 +0.028 C BRANCH 50 52 ATOM 51 C LIG 1 -8.638 2.283 -0.062 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -9.031 1.191 0.933 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -10.549 0.980 0.867 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 40 50 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 54 ATOM 54 C LIG 1 -4.375 1.055 -2.607 0.00 0.00 +0.088 C BRANCH 54 55 ATOM 55 C LIG 1 -4.963 -0.314 -2.681 0.00 0.00 +0.061 A ATOM 56 N LIG 1 -6.337 -0.468 -2.630 0.00 0.00 -0.241 NA ATOM 57 C LIG 1 -6.550 -1.762 -2.720 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -5.377 -2.460 -2.779 0.00 0.00 -0.351 N ATOM 59 H LIG 1 -5.290 -3.470 -2.797 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -4.358 -1.547 -2.771 0.00 0.00 +0.107 A ENDBRANCH 54 55 ENDBRANCH 35 54 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 61 ATOM 61 C LIG 1 0.214 2.622 -0.539 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 0.816 2.734 -1.924 0.00 0.00 -0.045 A ATOM 63 C LIG 1 2.178 2.461 -2.123 0.00 0.00 +0.004 A ATOM 64 C LIG 1 2.737 2.538 -3.398 0.00 0.00 +0.000 A ATOM 65 C LIG 1 1.942 2.885 -4.488 0.00 0.00 +0.000 A ATOM 66 C LIG 1 0.588 3.159 -4.303 0.00 0.00 +0.000 A ATOM 67 C LIG 1 0.027 3.087 -3.026 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 21