REMARK Name = BDB047222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.430 -2.645 2.642 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -3.500 -1.633 2.493 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -4.603 -1.871 3.561 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -4.889 -3.286 3.864 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -4.415 -3.534 4.736 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -4.367 -4.178 2.810 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -2.852 -3.992 2.622 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.114 -4.967 2.485 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 1.616 -1.650 1.845 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.923 -1.040 2.891 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.408 -1.374 3.157 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.074 -2.315 2.367 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -0.368 -2.943 1.336 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.966 -2.609 1.071 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 2.908 -1.232 1.694 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.675 -1.844 0.656 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.078 -1.239 0.665 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 5.078 0.229 0.243 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 4.648 0.374 -1.112 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 5.718 0.280 -2.062 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 7.843 1.620 -2.472 0.00 0.00 +0.125 A ATOM 22 C LIG 1 6.459 1.591 -2.218 0.00 0.00 +0.020 A ATOM 23 C LIG 1 5.745 2.802 -2.168 0.00 0.00 +0.009 A ATOM 24 C LIG 1 6.396 4.022 -2.336 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.767 4.046 -2.567 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.488 2.852 -2.638 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.865 0.395 -2.802 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.467 0.401 -2.541 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -3.119 -0.138 2.452 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -4.254 0.686 2.162 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.629 0.858 0.858 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.811 1.588 0.689 0.00 0.00 +0.068 A ATOM 33 C LIG 1 -6.327 1.865 -0.583 0.00 0.00 +0.034 A ATOM 34 N LIG 1 -7.556 2.536 -0.693 0.00 0.00 -0.344 N ATOM 35 H LIG 1 -7.698 3.201 0.063 0.00 0.00 +0.146 HD ATOM 36 C LIG 1 -7.877 3.070 -2.010 0.00 0.00 +0.102 C ATOM 37 C LIG 1 -7.672 2.000 -3.072 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -6.207 1.577 -3.094 0.00 0.00 +0.038 C ATOM 39 C LIG 1 -5.674 1.332 -1.705 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -4.481 0.614 -1.540 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.960 0.380 -0.265 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12