REMARK Name = BDB017350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.538 0.112 0.943 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -1.799 0.777 1.668 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.456 -0.975 0.968 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -3.795 -0.820 0.543 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -4.644 -1.914 0.775 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -5.991 -1.830 0.452 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -6.561 -2.635 0.662 0.00 0.00 +0.170 HD ATOM 8 C LIG 1 -6.589 -0.733 -0.078 0.00 0.00 +0.255 A ATOM 9 C LIG 1 -5.703 0.422 -0.384 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.392 1.600 -1.018 0.00 0.00 +0.122 C ATOM 11 N LIG 1 -5.561 2.813 -1.085 0.00 0.00 -0.312 NA ATOM 12 H LIG 1 -6.002 3.473 -1.725 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 -4.222 2.479 -1.563 0.00 0.00 +0.086 C ATOM 14 C LIG 1 -3.510 1.527 -0.587 0.00 0.00 +0.051 C ATOM 15 O LIG 1 -7.793 -0.704 -0.316 0.00 0.00 -0.268 OA ATOM 16 N LIG 1 -4.277 -3.087 1.335 0.00 0.00 -0.237 NA ATOM 17 C LIG 1 -2.994 -3.197 1.717 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -4.377 0.375 -0.129 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -2.070 -2.182 1.574 0.00 0.00 +0.043 A ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 C LIG 1 2.662 0.076 0.328 0.00 0.00 +0.034 A ATOM 21 C LIG 1 1.858 -0.899 -0.260 0.00 0.00 +0.025 A ATOM 22 C LIG 1 0.472 -0.898 -0.053 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -0.138 0.060 0.763 0.00 0.00 +0.031 A ATOM 24 C LIG 1 0.668 1.061 1.315 0.00 0.00 +0.025 A ATOM 25 C LIG 1 2.054 1.063 1.110 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 26 O LIG 1 4.541 -1.837 -0.964 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 4.876 -0.764 -0.480 0.00 0.00 +0.248 C ATOM 28 N LIG 1 4.061 0.148 0.167 0.00 0.00 -0.282 N ATOM 29 H LIG 1 4.517 0.916 0.642 0.00 0.00 +0.155 HD BRANCH 27 30 ATOM 30 C LIG 1 6.318 -0.387 -0.535 0.00 0.00 +0.037 A ATOM 31 C LIG 1 7.279 -1.404 -0.440 0.00 0.00 +0.016 A ATOM 32 C LIG 1 8.638 -1.091 -0.491 0.00 0.00 +0.039 A ATOM 33 C LIG 1 9.029 0.234 -0.648 0.00 0.00 +0.123 A ATOM 34 F LIG 1 10.333 0.535 -0.698 0.00 0.00 -0.205 F ATOM 35 C LIG 1 8.088 1.252 -0.762 0.00 0.00 +0.039 A ATOM 36 C LIG 1 6.726 0.944 -0.711 0.00 0.00 +0.016 A ENDBRANCH 27 30 ENDBRANCH 20 28 ENDBRANCH 1 23 TORSDOF 4