REMARK Name = BDB038626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 -0.741 0.513 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.871 -1.750 1.246 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.179 -1.709 1.595 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.983 -0.630 1.239 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.462 0.413 0.472 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.111 0.342 0.110 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.466 -0.789 -1.117 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.302 -0.006 -1.148 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.157 -0.526 -0.574 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.819 0.073 -0.474 0.00 0.00 +0.253 C ATOM 11 N LIG 1 0.021 -0.851 0.188 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.756 -2.047 0.563 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.561 1.181 -0.908 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.125 -1.778 0.034 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.264 -2.561 0.086 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.437 -2.058 -0.490 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.751 -0.260 -1.713 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.422 0.617 -0.765 0.00 0.00 -0.307 NA ATOM 19 H LIG 1 6.702 0.090 0.065 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 7.607 1.303 -1.305 0.00 0.00 +0.076 C ATOM 21 C LIG 1 8.687 0.335 -1.800 0.00 0.00 +0.026 C BRANCH 20 22 ATOM 22 C LIG 1 8.182 2.222 -0.201 0.00 0.00 +0.177 C BRANCH 22 24 ATOM 23 C LIG 1 9.139 2.255 1.954 0.00 0.00 +0.194 C ATOM 24 O LIG 1 8.669 1.435 0.893 0.00 0.00 -0.381 OA ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -4.293 1.563 0.060 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.451 1.438 -0.745 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.174 2.590 -1.111 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -5.777 3.858 -0.676 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -4.646 3.987 0.127 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -3.913 2.853 0.486 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -5.907 0.143 -1.251 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -7.106 -0.461 -0.952 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -8.133 0.014 -0.065 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -7.123 -1.641 -1.628 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -6.007 -1.775 -2.302 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -5.242 -0.657 -2.063 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -6.533 5.016 -1.053 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -7.162 5.945 -1.348 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.746 -2.858 2.394 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.452 -4.281 1.978 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.833 -3.726 1.799 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 10