REMARK Name = BDB020271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.745 1.624 -0.815 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.456 1.726 -0.290 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.005 0.809 0.780 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.294 -0.395 0.128 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.172 0.065 -0.735 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.018 0.444 -0.100 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.090 0.535 1.130 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.665 0.943 -1.815 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.393 2.166 -1.204 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.052 2.057 -1.923 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.985 -1.571 1.078 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.435 -1.232 2.293 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -0.134 -0.382 2.265 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.160 -2.741 0.736 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.070 -2.272 3.158 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.489 -1.640 4.445 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -2.129 -1.215 4.707 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -1.783 -0.593 6.263 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.448 -0.707 6.582 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.300 -1.311 5.532 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.617 0.984 0.055 0.00 0.00 -0.408 OA BRANCH 21 23 ATOM 22 C LIG 1 5.775 -0.634 -1.329 0.00 0.00 +0.163 A ATOM 23 C LIG 1 5.790 0.547 -0.571 0.00 0.00 +0.175 A ATOM 24 C LIG 1 6.959 1.277 -0.360 0.00 0.00 +0.050 A ATOM 25 C LIG 1 8.146 0.835 -0.940 0.00 0.00 +0.009 A ATOM 26 C LIG 1 8.166 -0.341 -1.708 0.00 0.00 -0.030 A ATOM 27 C LIG 1 6.973 -1.067 -1.902 0.00 0.00 +0.054 A BRANCH 22 29 ATOM 28 C LIG 1 4.495 -2.404 -2.280 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.567 -1.270 -1.426 0.00 0.00 -0.491 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 C LIG 1 9.449 -0.802 -2.356 0.00 0.00 +0.113 C BRANCH 30 31 ATOM 31 N LIG 1 9.621 -0.207 -3.674 0.00 0.00 -0.326 NA ATOM 32 H LIG 1 8.802 -0.421 -4.244 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 9.617 0.809 -3.574 0.00 0.00 +0.119 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 6 34 ATOM 34 C LIG 1 -2.260 0.713 -1.003 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 -3.429 1.092 -0.180 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -3.398 0.509 0.662 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.435 2.505 0.237 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -4.401 2.692 1.427 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -5.825 2.991 0.970 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -5.897 4.289 0.163 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.580 4.648 -0.528 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.821 3.399 -0.962 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 C LIG 1 -2.591 -0.479 -1.927 0.00 0.00 +0.031 C BRANCH 43 44 ATOM 44 C LIG 1 -3.285 -1.751 -1.382 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -2.619 -2.388 -0.153 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.498 -3.432 0.545 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.553 -4.025 -0.377 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.475 -2.951 -0.958 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -4.792 -1.592 -1.147 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 6 34 TORSDOF 13