REMARK Name = BDB048059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.358 1.363 -0.718 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.208 2.106 -1.392 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.054 0.260 -1.166 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.008 -0.839 -0.612 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.872 0.499 -2.451 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.955 0.459 -3.666 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.881 -0.552 -2.534 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.518 -1.498 -2.515 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.125 -0.355 -1.968 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.516 0.743 -1.571 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.963 -1.633 -1.798 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.372 -1.248 -1.800 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 6.608 -0.440 -1.231 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 7.164 -1.427 -2.913 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 6.769 -1.986 -3.934 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.584 -0.859 -2.794 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 8.951 -0.523 -1.423 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 8.941 -1.284 -0.756 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 8.941 0.778 -0.971 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 8.689 1.737 -1.690 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 9.196 0.976 0.483 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 8.641 2.100 1.106 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 8.851 2.324 2.468 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 9.622 1.429 3.210 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 10.188 0.314 2.592 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 9.979 0.086 1.229 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 4.560 -2.301 -0.473 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.383 -3.519 -0.110 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 5.500 -4.605 -0.989 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 6.258 -5.723 -0.637 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.900 -5.773 0.598 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.783 -4.705 1.485 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 6.027 -3.585 1.135 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -0.682 1.230 0.296 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.086 0.687 0.395 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -2.958 0.761 1.399 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.051 1.112 -0.410 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.201 1.374 -1.604 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.469 0.780 -0.060 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -6.149 2.581 -0.099 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.617 1.966 -0.757 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -5.071 2.048 0.579 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -4.650 2.511 1.638 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -6.989 3.600 0.541 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.113 2.872 1.281 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.422 1.701 1.087 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -9.811 3.106 2.874 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -8.751 3.720 2.138 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -7.616 4.542 -0.491 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -7.965 5.803 0.080 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -8.562 5.646 0.835 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 52 ATOM 52 C UNK A 1 -5.288 -0.443 0.372 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.819 -1.727 -0.322 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -5.578 -2.979 0.134 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -7.056 -2.976 -0.290 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -7.824 -4.197 -0.007 0.00 0.00 -0.308 NA ATOM 57 C UNK A 1 -7.900 -4.505 1.418 0.00 0.00 +0.104 C ATOM 58 C UNK A 1 -7.361 -5.351 -0.772 0.00 0.00 +0.104 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 59 ATOM 59 C UNK A 1 -0.621 2.356 1.343 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 1 -0.448 3.804 0.832 0.00 0.00 -0.015 C ATOM 61 C UNK A 1 -0.265 4.744 2.031 0.00 0.00 +0.007 C ATOM 62 C UNK A 1 -1.618 4.296 -0.017 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 25