REMARK Name = BDB001591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.907 -0.923 -0.115 0.00 0.00 +0.035 C ATOM 2 C LIG 1 2.322 -0.005 -1.220 0.00 0.00 +0.164 C ATOM 3 C LIG 1 0.776 0.126 -1.367 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.286 1.178 -1.802 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -0.038 -0.942 -1.097 0.00 0.00 -0.285 N ATOM 6 C LIG 1 0.320 -2.206 -0.477 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -0.983 -3.025 -0.472 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -1.850 -2.357 -1.535 0.00 0.00 +0.034 C ATOM 9 C LIG 1 0.872 -2.046 0.943 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -1.458 -0.887 -1.420 0.00 0.00 +0.162 C ATOM 11 C LIG 1 1.986 -1.005 1.108 0.00 0.00 +0.009 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 2.791 1.384 -1.094 0.00 0.00 -0.302 N ATOM 13 H LIG 1 2.130 2.026 -0.665 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.690 1.924 -1.988 0.00 0.00 +0.230 C ATOM 15 O LIG 1 4.339 1.238 -2.777 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 3.850 3.460 -1.890 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 5.092 3.869 -2.579 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 5.863 3.335 -2.172 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 5.037 3.514 -3.537 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 2.627 4.162 -2.495 0.00 0.00 +0.024 C ATOM 21 C LIG 1 2.673 5.677 -2.350 0.00 0.00 +0.006 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 2 12 BRANCH 10 22 ATOM 22 C LIG 1 -2.280 -0.177 -0.322 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.554 0.166 -0.724 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.900 -0.169 -1.611 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.860 0.018 0.816 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.553 0.627 0.229 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.432 1.738 -0.352 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.999 2.532 -1.430 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.793 3.569 -1.927 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.026 3.847 -1.343 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.459 3.098 -0.253 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.665 2.062 0.245 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.311 -0.609 0.713 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.013 -1.160 1.970 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.667 -2.309 2.417 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.620 -2.928 1.611 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.917 -2.404 0.355 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.263 -1.256 -0.096 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 10 22 BRANCH 1 39 ATOM 39 C LIG 1 4.347 -0.517 0.266 0.00 0.00 +0.111 C BRANCH 39 43 ATOM 40 N LIG 1 5.974 -2.639 2.745 0.00 0.00 -0.300 N ATOM 41 H LIG 1 6.650 -2.960 2.068 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 5.275 -1.531 2.329 0.00 0.00 +0.300 C ATOM 43 N LIG 1 5.057 -1.567 0.978 0.00 0.00 -0.299 N ATOM 44 H LIG 1 5.231 -2.438 0.501 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 4.892 -0.638 3.071 0.00 0.00 -0.253 OA BRANCH 40 47 ATOM 46 C LIG 1 6.888 -4.130 4.458 0.00 0.00 +0.024 C ATOM 47 C LIG 1 6.372 -2.742 4.134 0.00 0.00 +0.102 C ENDBRANCH 40 47 ENDBRANCH 39 43 ENDBRANCH 1 39 TORSDOF 11