REMARK Name = BDB001579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.174 -0.438 0.634 0.00 0.00 +0.040 C ATOM 2 C LIG 1 1.217 0.214 -0.385 0.00 0.00 +0.164 C ATOM 3 C LIG 1 -0.225 0.432 0.140 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.950 1.320 -0.312 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -0.625 -0.448 1.152 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -0.132 -0.094 2.492 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -1.367 0.458 3.244 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -2.519 0.408 2.241 0.00 0.00 +0.034 C ATOM 9 C LIG 1 1.040 0.898 2.552 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -2.068 -0.679 1.282 0.00 0.00 +0.162 C ATOM 11 C LIG 1 2.339 0.382 1.929 0.00 0.00 +0.009 C ENDROOT BRANCH 2 12 ATOM 12 N LIG 1 1.667 1.528 -0.858 0.00 0.00 -0.302 N ATOM 13 H LIG 1 1.035 2.293 -0.639 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 2.382 1.663 -2.030 0.00 0.00 +0.230 C ATOM 15 O LIG 1 2.918 0.715 -2.598 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 2.437 3.100 -2.591 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 1.091 3.511 -3.032 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 0.412 3.413 -2.271 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 0.780 2.858 -3.757 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 3.026 4.079 -1.566 0.00 0.00 +0.024 C ATOM 21 C LIG 1 3.307 5.453 -2.157 0.00 0.00 +0.006 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 2 12 BRANCH 10 22 ATOM 22 C LIG 1 -2.837 -0.877 -0.045 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.173 -0.550 -0.003 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.559 -0.058 0.788 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.306 -1.377 -1.035 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.033 -0.671 -1.169 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.847 -1.963 -1.159 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.122 -2.682 0.018 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.889 -3.850 -0.018 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.398 -4.315 -1.229 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.141 -3.615 -2.405 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.373 -2.448 -2.371 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.865 0.603 -1.283 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -7.152 0.723 -0.735 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.860 1.923 -0.831 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.285 3.025 -1.460 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.003 2.929 -1.995 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.295 1.731 -1.902 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 10 22 BRANCH 1 39 ATOM 39 C LIG 1 3.540 -0.759 -0.007 0.00 0.00 +0.151 C BRANCH 39 43 ATOM 40 C LIG 1 6.004 -2.220 2.145 0.00 0.00 +0.111 A ATOM 41 N LIG 1 5.044 -3.197 2.057 0.00 0.00 -0.132 NA ATOM 42 N LIG 1 4.080 -2.762 1.256 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 4.419 -1.525 0.854 0.00 0.00 -0.251 N ATOM 44 C LIG 1 5.615 -1.143 1.376 0.00 0.00 +0.136 A BRANCH 40 45 ATOM 45 C LIG 1 7.224 -2.418 2.978 0.00 0.00 +0.166 C BRANCH 45 47 ATOM 46 C LIG 1 8.873 -2.822 1.053 0.00 0.00 +0.007 C ATOM 47 C LIG 1 8.241 -3.367 2.329 0.00 0.00 +0.034 C ENDBRANCH 45 47 BRANCH 45 48 ATOM 48 O LIG 1 7.859 -1.173 3.295 0.00 0.00 -0.386 OA ATOM 49 H LIG 1 8.614 -1.382 3.867 0.00 0.00 +0.210 HD ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 39 43 ENDBRANCH 1 39 TORSDOF 13