REMARK Name = BDB022800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 0.685 -0.252 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -0.281 2.161 -0.298 0.00 0.00 +0.151 C ATOM 3 C LIG 1 -1.798 2.138 -0.076 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.255 0.925 -0.906 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.057 -0.047 -0.923 0.00 0.00 +0.037 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.477 0.290 -0.435 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.523 -0.080 -1.250 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -5.497 -0.674 -0.459 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -6.658 -1.113 -1.109 0.00 0.00 +0.129 A ATOM 10 N LIG 1 -6.766 -0.941 -2.440 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -5.739 -0.359 -3.090 0.00 0.00 +0.225 A ATOM 12 C LIG 1 -5.000 -0.681 0.873 0.00 0.00 +0.032 A ATOM 13 N LIG 1 -4.584 0.100 -2.580 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -3.750 -0.097 0.857 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 -7.728 -1.710 -0.455 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -8.554 -1.685 -1.043 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -7.853 -1.406 0.501 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.029 2.688 -1.609 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 0.939 2.760 -1.704 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -2.384 3.356 -0.528 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -1.897 3.591 -1.345 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.347 0.182 1.180 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 O LIG 1 1.372 0.936 1.829 0.00 0.00 -0.492 OA BRANCH 23 31 ATOM 24 C LIG 1 6.220 -2.081 -0.074 0.00 0.00 +0.131 A ATOM 25 C LIG 1 7.183 -1.375 0.645 0.00 0.00 +0.058 A ATOM 26 BR LIG 1 9.029 -1.784 0.532 0.00 0.00 -0.047 Br ATOM 27 C LIG 1 6.774 -0.325 1.462 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.413 -0.013 1.549 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.505 -0.785 0.796 0.00 0.00 +0.077 A ATOM 30 C LIG 1 3.150 -0.486 0.879 0.00 0.00 +0.074 A ATOM 31 C LIG 1 2.675 0.553 1.681 0.00 0.00 +0.123 A ATOM 32 C LIG 1 3.583 1.312 2.418 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.947 1.034 2.357 0.00 0.00 +0.013 A ATOM 34 N LIG 1 4.904 -1.795 0.002 0.00 0.00 -0.231 NA BRANCH 24 35 ATOM 35 N LIG 1 6.540 -3.171 -0.882 0.00 0.00 -0.342 N ATOM 36 H LIG 1 7.297 -2.961 -1.523 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 5.691 -3.472 -1.354 0.00 0.00 +0.144 HD ENDBRANCH 24 35 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8