REMARK Name = BDB043624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.851 -1.823 1.129 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.582 -2.078 0.844 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.589 -2.261 1.843 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.424 -1.569 0.291 0.00 0.00 +0.235 C ATOM 5 O LIG 1 0.413 -0.991 -0.797 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.904 -1.819 0.261 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.779 -3.086 0.406 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.619 -4.098 -0.755 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.167 -4.577 -0.936 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.092 -5.857 -1.760 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.839 -7.012 -1.094 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.918 -6.554 -0.115 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.604 -5.278 -0.590 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.510 -0.568 0.955 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.780 -0.887 2.328 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.030 -0.038 2.750 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.786 -0.075 0.262 0.00 0.00 +0.129 C BRANCH 17 23 ATOM 18 C LIG 1 6.990 4.165 -0.733 0.00 0.00 +0.137 C ATOM 19 O LIG 1 8.069 3.572 -1.487 0.00 0.00 -0.373 OA ATOM 20 C LIG 1 8.195 2.154 -1.339 0.00 0.00 +0.179 C ATOM 21 C LIG 1 6.858 1.446 -1.121 0.00 0.00 +0.136 C ATOM 22 N LIG 1 6.170 1.966 0.065 0.00 0.00 -0.297 N ATOM 23 C LIG 1 5.204 1.288 0.786 0.00 0.00 +0.218 C ATOM 24 O LIG 1 4.719 1.741 1.823 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 6.567 3.316 0.482 0.00 0.00 +0.139 C BRANCH 18 26 ATOM 26 C LIG 1 7.441 5.583 -0.357 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 6.336 6.420 0.283 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 6.797 7.786 0.499 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 7.007 8.224 -0.396 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 6.048 8.338 0.915 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N LIG 1 -1.959 -1.057 0.554 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -2.054 -1.086 -0.459 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.721 -0.187 1.293 0.00 0.00 +0.217 C ATOM 34 O LIG 1 -2.551 -0.029 2.499 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.770 0.604 0.518 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -4.788 -0.322 -0.175 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -5.760 -0.968 0.798 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -6.895 -0.277 1.317 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -7.747 -0.955 2.226 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -8.874 -0.304 2.755 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -9.177 1.011 2.402 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -8.354 1.690 1.514 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -7.462 -2.277 2.598 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -6.350 -2.942 2.087 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -7.232 1.054 0.979 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -5.506 -2.292 1.195 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.041 1.536 -0.469 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 -3.918 2.639 -1.034 0.00 0.00 -0.039 A ATOM 49 C LIG 1 -4.274 3.798 -0.288 0.00 0.00 -0.015 A ATOM 50 C LIG 1 -5.116 4.766 -0.895 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -5.487 5.920 -0.184 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -5.043 6.137 1.118 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -4.217 5.203 1.725 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -5.577 4.571 -2.204 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -5.220 3.437 -2.927 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -3.836 4.051 1.033 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -4.397 2.480 -2.348 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -1.188 -3.323 1.217 0.00 0.00 +0.120 C BRANCH 58 59 ATOM 59 C LIG 1 -1.482 -3.875 -0.117 0.00 0.00 -0.098 C ATOM 60 C LIG 1 -1.692 -4.120 -1.274 0.00 0.00 -0.083 C BRANCH 60 61 ATOM 61 C LIG 1 -1.907 -4.146 -2.721 0.00 0.00 +0.193 C BRANCH 61 62 ATOM 62 N LIG 1 -1.125 -3.092 -3.325 0.00 0.00 -0.307 N ATOM 63 H LIG 1 -0.145 -3.267 -3.506 0.00 0.00 +0.149 HD ATOM 64 C LIG 1 -1.520 -1.780 -3.251 0.00 0.00 +0.326 C ATOM 65 O LIG 1 -2.581 -1.370 -2.799 0.00 0.00 -0.280 OA ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 21