REMARK Name = BDB044907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 -1.233 -0.751 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.518 -0.663 -0.718 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.428 -0.840 -1.720 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.426 -1.002 0.040 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.501 -1.174 1.258 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.864 -0.469 -0.169 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.684 0.401 -1.145 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.042 1.760 -1.522 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.772 2.677 -0.317 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.053 3.233 0.302 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.906 3.958 -0.735 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.195 3.083 -1.951 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.914 2.503 -2.553 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.531 -1.849 0.119 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.893 -2.537 1.218 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.042 -2.085 1.404 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -6.042 -1.802 0.451 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.483 -3.151 0.671 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.776 -3.558 1.213 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.367 -0.984 1.713 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.080 -0.198 3.376 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.876 -0.865 2.013 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.618 -0.068 0.937 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.975 -0.940 0.178 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.897 -1.399 1.078 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.532 0.325 0.200 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.204 1.199 -0.597 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.506 0.569 1.356 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.548 -0.554 1.516 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 4.503 -0.711 0.343 0.00 0.00 +0.216 C ATOM 31 N LIG 1 5.585 -1.574 0.526 0.00 0.00 -0.304 N ATOM 32 C LIG 1 5.958 -2.138 1.816 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.314 -0.123 -0.721 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 6.600 -1.623 -0.532 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 7.577 -0.448 -0.443 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 8.734 -0.553 -1.444 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 N LIG 1 8.331 -0.729 -2.848 0.00 0.00 -0.308 NA ATOM 38 C LIG 1 9.511 -0.948 -3.688 0.00 0.00 +0.104 C ATOM 39 C LIG 1 7.569 0.416 -3.353 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.121 1.980 1.227 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 4.098 2.333 2.325 0.00 0.00 -0.047 A ATOM 42 C LIG 1 3.651 2.580 3.629 0.00 0.00 +0.003 A ATOM 43 C LIG 1 4.562 2.887 4.641 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.925 2.951 4.358 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.380 2.710 3.063 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.471 2.404 2.050 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.054 -2.684 -1.233 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 -1.026 -3.054 -2.317 0.00 0.00 +0.051 A ATOM 49 N LIG 1 -1.722 -2.063 -3.002 0.00 0.00 -0.252 NA ATOM 50 C LIG 1 -2.475 -2.614 -3.931 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -2.449 -4.324 -4.009 0.00 0.00 -0.084 S ATOM 52 C LIG 1 -1.313 -4.344 -2.727 0.00 0.00 +0.070 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22