REMARK Name = BDB037023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.540 2.721 0.683 0.00 0.00 -0.338 N ATOM 2 H LIG 1 -3.307 2.745 1.363 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.801 1.863 -0.382 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.744 0.848 -0.268 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -4.683 0.548 0.817 0.00 0.00 +0.256 C ATOM 6 N LIG 1 -5.385 -0.566 0.444 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -5.026 -0.984 -0.805 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -5.459 -1.919 -1.450 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 -4.816 1.230 1.817 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -3.971 -0.086 -1.265 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.264 -0.085 -2.449 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -2.293 0.904 -2.598 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.060 1.853 -1.576 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 -6.423 -1.169 1.268 0.00 0.00 +0.171 C ATOM 15 C LIG 1 -6.086 -2.638 1.515 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -5.013 -3.000 1.998 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -7.021 -3.563 1.122 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -6.767 -4.529 1.282 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -8.031 -3.386 0.213 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -8.638 -4.351 -0.245 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.317 -1.974 -0.234 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -7.852 -0.943 0.778 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.918 4.029 0.479 0.00 0.00 +0.160 C BRANCH 23 25 ATOM 24 C LIG 1 0.293 2.965 1.092 0.00 0.00 +0.094 C ATOM 25 C LIG 1 -0.399 3.994 0.558 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 N LIG 1 0.213 5.093 -0.015 0.00 0.00 -0.159 NA ATOM 27 N LIG 1 1.133 5.644 0.628 0.00 0.00 -0.203 NA ATOM 28 H LIG 1 1.357 5.188 1.528 0.00 0.00 +0.212 HD ENDBRANCH 25 26 BRANCH 24 29 ATOM 29 N LIG 1 1.671 2.824 1.144 0.00 0.00 -0.345 N ATOM 30 H LIG 1 2.138 3.430 0.464 0.00 0.00 +0.146 HD BRANCH 29 35 ATOM 31 C LIG 1 5.828 -0.473 -0.178 0.00 0.00 +0.403 C ATOM 32 N LIG 1 4.682 0.210 0.198 0.00 0.00 -0.267 N ATOM 33 C LIG 1 4.793 1.561 0.733 0.00 0.00 +0.113 C ATOM 34 C LIG 1 3.782 1.797 1.847 0.00 0.00 +0.041 C ATOM 35 C LIG 1 2.340 1.542 1.383 0.00 0.00 +0.073 C ATOM 36 C LIG 1 2.257 0.673 0.122 0.00 0.00 +0.041 C ATOM 37 C LIG 1 3.352 -0.383 0.103 0.00 0.00 +0.113 C ATOM 38 O LIG 1 6.950 0.013 -0.136 0.00 0.00 -0.226 OA BRANCH 31 39 ATOM 39 O LIG 1 5.551 -1.738 -0.586 0.00 0.00 -0.445 OA BRANCH 39 41 ATOM 40 C LIG 1 7.319 -2.098 -2.265 0.00 0.00 +0.055 C ATOM 41 C LIG 1 6.606 -2.634 -1.018 0.00 0.00 +0.107 C ATOM 42 C LIG 1 5.881 -3.936 -1.392 0.00 0.00 +0.055 C ATOM 43 C LIG 1 7.587 -2.931 0.121 0.00 0.00 +0.055 C ENDBRANCH 39 41 ENDBRANCH 31 39 ENDBRANCH 29 35 ENDBRANCH 24 29 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9