REMARK Name = BDB004088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 -0.942 -2.700 0.00 0.00 -0.332 N ATOM 2 C LIG 1 -0.800 0.090 -2.021 0.00 0.00 +0.146 A ATOM 3 C LIG 1 -1.886 -0.424 -1.321 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.640 0.487 -0.554 0.00 0.00 +0.134 A ATOM 5 N LIG 1 -2.234 1.784 -0.538 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.160 2.143 -1.263 0.00 0.00 +0.225 A ATOM 7 C LIG 1 -1.915 -1.823 -1.597 0.00 0.00 +0.032 A ATOM 8 N LIG 1 -0.387 1.367 -2.035 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 -0.872 -2.113 -2.451 0.00 0.00 +0.088 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 -3.767 0.130 0.211 0.00 0.00 -0.312 N ATOM 11 C LIG 1 -4.766 -0.832 -0.148 0.00 0.00 +0.124 C ATOM 12 C LIG 1 -5.682 -0.133 0.878 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -7.178 0.030 0.514 0.00 0.00 +0.232 C ATOM 14 O LIG 1 -7.647 0.512 -0.510 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -7.920 -0.449 1.563 0.00 0.00 -0.230 N ATOM 16 C LIG 1 -7.155 -0.832 2.639 0.00 0.00 +0.224 C ATOM 17 O LIG 1 -7.573 -1.223 3.719 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -5.692 -0.717 2.287 0.00 0.00 +0.115 C ATOM 19 C LIG 1 -4.752 1.076 0.660 0.00 0.00 +0.124 C BRANCH 15 20 ATOM 20 C LIG 1 -9.370 -0.330 1.661 0.00 0.00 +0.170 C ATOM 21 C LIG 1 -9.738 1.137 1.903 0.00 0.00 +0.240 C ATOM 22 O LIG 1 -8.958 1.967 2.368 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 -11.042 1.478 1.623 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -11.291 2.445 1.789 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -11.997 0.713 1.001 0.00 0.00 +0.219 C ATOM 26 O LIG 1 -13.105 1.171 0.742 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 -11.632 -0.727 0.716 0.00 0.00 +0.098 C ATOM 28 C LIG 1 -10.139 -0.879 0.462 0.00 0.00 +0.041 C ENDBRANCH 15 20 ENDBRANCH 4 10 BRANCH 1 29 ATOM 29 C LIG 1 0.962 -0.810 -3.558 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 C LIG 1 2.268 -0.871 -2.767 0.00 0.00 +0.022 C BRANCH 30 31 ATOM 31 C LIG 1 3.478 -0.710 -3.688 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 4.820 -0.864 -2.967 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 5.074 0.098 -1.800 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 5.063 1.571 -2.209 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 5.234 2.551 -1.041 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 6.604 2.508 -0.367 0.00 0.00 +0.107 C BRANCH 36 38 ATOM 37 C LIG 1 7.929 0.931 0.969 0.00 0.00 +0.401 C ATOM 38 N LIG 1 6.721 1.427 0.582 0.00 0.00 -0.281 N ATOM 39 H LIG 1 5.962 1.225 1.218 0.00 0.00 +0.152 HD ATOM 40 O LIG 1 9.002 1.216 0.463 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 7.733 0.086 2.007 0.00 0.00 -0.445 OA BRANCH 41 43 ATOM 42 C LIG 1 9.833 0.393 3.261 0.00 0.00 +0.055 C ATOM 43 C LIG 1 8.852 -0.599 2.625 0.00 0.00 +0.107 C ATOM 44 C LIG 1 8.221 -1.447 3.740 0.00 0.00 +0.055 C ATOM 45 C LIG 1 9.548 -1.537 1.632 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13