REMARK Name = BDB054856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.877 -1.819 1.825 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -1.321 -2.553 2.834 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -1.773 -2.894 3.672 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -0.024 -2.844 2.659 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 0.290 -2.280 1.479 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.853 -1.641 0.923 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.645 -2.367 0.918 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.601 -3.215 1.496 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.895 -3.306 0.972 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.261 -2.551 -0.148 0.00 0.00 -0.030 A ATOM 11 C LIG 1 3.313 -1.695 -0.723 0.00 0.00 +0.006 A ATOM 12 C LIG 1 2.019 -1.606 -0.198 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 5.660 -2.618 -0.702 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 6.475 -1.560 -0.165 0.00 0.00 -0.277 N ATOM 15 H LIG 1 6.706 -1.556 0.817 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 6.704 -0.398 -0.831 0.00 0.00 +0.401 C ATOM 17 O LIG 1 6.363 -0.162 -1.980 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 7.356 0.454 -0.007 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 7.682 1.731 -0.566 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 9.124 1.736 -1.005 0.00 0.00 -0.010 A ATOM 21 C LIG 1 9.462 1.436 -2.331 0.00 0.00 +0.007 A ATOM 22 C LIG 1 10.798 1.421 -2.735 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.808 1.696 -1.815 0.00 0.00 +0.000 A ATOM 24 C LIG 1 11.484 1.981 -0.489 0.00 0.00 +0.000 A ATOM 25 C LIG 1 10.148 1.997 -0.085 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 26 N LIG 1 -3.184 -1.458 1.856 0.00 0.00 -0.285 N ATOM 27 H LIG 1 -3.716 -1.579 2.711 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 -2.832 2.213 -1.264 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -3.664 1.261 -0.466 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -4.999 1.381 -0.553 0.00 0.00 -0.218 NA ATOM 31 C LIG 1 -5.756 0.550 0.179 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -5.160 -0.405 0.984 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -3.776 -0.455 1.042 0.00 0.00 +0.129 A ATOM 34 N LIG 1 -3.023 0.380 0.313 0.00 0.00 -0.217 NA BRANCH 31 35 ATOM 35 N LIG 1 -7.141 0.636 0.074 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -7.660 1.581 -0.932 0.00 0.00 +0.122 C ATOM 37 C LIG 1 -9.194 1.438 -1.035 0.00 0.00 +0.103 C ATOM 38 N LIG 1 -9.915 1.756 0.220 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -11.156 0.992 0.308 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.056 1.555 1.403 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -7.972 0.457 1.277 0.00 0.00 +0.122 C ENDBRANCH 31 35 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 9