REMARK Name = BDB022643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.707 1.172 0.405 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.232 1.020 -0.480 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.988 0.658 0.394 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.767 0.476 1.550 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.032 -0.039 1.460 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.512 -0.108 2.753 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.449 0.404 3.539 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.548 -0.368 0.250 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.790 -0.186 -0.798 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.384 0.763 2.817 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.510 0.322 -0.756 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.847 -0.618 3.204 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.704 -1.876 4.063 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.643 0.455 3.950 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.229 -0.482 -2.056 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.614 -0.103 -2.764 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.639 -0.568 -2.406 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.789 -1.325 -3.732 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.983 -0.827 -4.539 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.033 -0.430 -3.666 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.715 0.743 -2.915 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.245 0.829 -2.516 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.164 1.239 1.558 0.00 0.00 +0.141 C BRANCH 23 26 ATOM 24 C LIG 1 3.832 1.298 0.521 0.00 0.00 +0.052 A ATOM 25 C LIG 1 2.592 0.827 0.948 0.00 0.00 +0.031 A ATOM 26 C LIG 1 1.524 1.718 1.125 0.00 0.00 -0.010 A ATOM 27 C LIG 1 1.748 3.063 0.851 0.00 0.00 +0.116 A ATOM 28 N LIG 1 2.932 3.560 0.433 0.00 0.00 -0.261 NA ATOM 29 C LIG 1 3.937 2.667 0.277 0.00 0.00 +0.134 A BRANCH 24 31 ATOM 30 C LIG 1 5.080 -0.880 0.482 0.00 0.00 +0.240 C ATOM 31 N LIG 1 4.970 0.492 0.325 0.00 0.00 -0.283 N ATOM 32 H LIG 1 5.801 0.947 -0.036 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.192 -1.626 0.889 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 7.105 -0.410 -1.886 0.00 0.00 +0.240 C ATOM 35 N LIG 1 7.378 -0.483 -0.525 0.00 0.00 -0.282 N ATOM 36 C LIG 1 6.517 -1.408 0.268 0.00 0.00 +0.188 C ATOM 37 C LIG 1 7.099 -1.655 1.673 0.00 0.00 +0.191 C ATOM 38 O LIG 1 8.458 -2.117 1.671 0.00 0.00 -0.376 OA ATOM 39 C LIG 1 9.262 -1.580 0.616 0.00 0.00 +0.179 C ATOM 40 C LIG 1 8.718 -0.267 0.044 0.00 0.00 +0.137 C ATOM 41 O LIG 1 6.157 -0.998 -2.398 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 8.033 0.332 -4.027 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.965 0.489 -2.699 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9