REMARK Name = BDB051330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.040 0.457 0.425 0.00 0.00 -0.438 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.773 -0.563 -1.147 0.00 0.00 -0.043 A ATOM 3 C LIG 1 2.895 -1.575 -0.733 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.638 -1.255 -0.214 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.240 0.080 -0.128 0.00 0.00 +0.130 A ATOM 6 C LIG 1 2.111 1.095 -0.519 0.00 0.00 +0.046 A ATOM 7 C LIG 1 3.368 0.775 -1.035 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 5.141 -0.908 -1.700 0.00 0.00 +0.094 C BRANCH 8 10 ATOM 9 C LIG 1 6.078 -1.480 0.604 0.00 0.00 +0.068 C ATOM 10 C LIG 1 6.332 -0.720 -0.715 0.00 0.00 +0.207 C BRANCH 10 11 ATOM 11 C LIG 1 7.556 -1.279 -1.483 0.00 0.00 +0.349 C ATOM 12 O LIG 1 8.347 -0.596 -2.122 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 7.690 -2.629 -1.467 0.00 0.00 -0.478 OA ATOM 14 H LIG 1 7.018 -3.132 -0.975 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 6.458 0.710 -0.525 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 7.133 1.134 0.584 0.00 0.00 +0.122 A ATOM 17 C LIG 1 6.397 1.814 1.556 0.00 0.00 +0.046 A ATOM 18 C LIG 1 7.029 2.292 2.703 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.402 2.108 2.868 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.142 1.459 1.879 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.509 0.979 0.731 0.00 0.00 +0.046 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 8 10 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -1.118 -0.115 -0.093 0.00 0.00 +0.227 A ATOM 23 N LIG 1 -1.117 -0.640 -1.327 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.270 -1.165 -1.726 0.00 0.00 +0.217 A ATOM 25 N LIG 1 -3.404 -1.154 -1.022 0.00 0.00 -0.200 NA ATOM 26 C LIG 1 -3.394 -0.585 0.198 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -2.231 -0.050 0.711 0.00 0.00 +0.111 A BRANCH 26 28 ATOM 28 N LIG 1 -4.568 -0.570 0.981 0.00 0.00 -0.313 N ATOM 29 C LIG 1 -5.032 0.795 1.302 0.00 0.00 +0.122 C ATOM 30 C LIG 1 -6.254 0.747 2.252 0.00 0.00 +0.104 C ATOM 31 N LIG 1 -7.356 -0.148 1.875 0.00 0.00 -0.292 NA ATOM 32 C LIG 1 -6.863 -1.443 1.375 0.00 0.00 +0.104 C ATOM 33 C LIG 1 -5.653 -1.401 0.413 0.00 0.00 +0.122 C BRANCH 31 34 ATOM 34 C LIG 1 -8.428 0.457 1.083 0.00 0.00 +0.158 C BRANCH 34 35 ATOM 35 C LIG 1 -8.081 0.928 -0.285 0.00 0.00 +0.119 A ATOM 36 O LIG 1 -8.176 0.012 -1.293 0.00 0.00 -0.467 OA ATOM 37 C LIG 1 -7.846 0.651 -2.445 0.00 0.00 +0.195 A ATOM 38 C LIG 1 -7.556 1.972 -2.196 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -7.719 2.156 -0.802 0.00 0.00 +0.046 A ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 28 BRANCH 24 40 ATOM 40 N LIG 1 -2.309 -1.724 -2.988 0.00 0.00 -0.327 N ATOM 41 H LIG 1 -1.582 -1.316 -3.558 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -3.255 -1.688 -3.342 0.00 0.00 +0.145 HD ENDBRANCH 24 40 ENDBRANCH 1 22 TORSDOF 12