REMARK Name = BDB038638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 0.572 -0.674 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.465 1.672 -1.254 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.722 2.058 -0.927 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.462 1.362 0.025 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.934 0.218 0.626 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.641 -0.173 0.258 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.652 -1.273 -2.021 0.00 0.00 -0.033 A ATOM 8 C LIG 1 2.559 -1.532 -1.181 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.439 -0.732 -1.312 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.177 -0.786 -0.562 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.624 0.230 -1.064 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.035 0.985 -2.117 0.00 0.00 +0.151 C ATOM 13 O LIG 1 -0.021 -1.599 0.322 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.361 0.310 -2.230 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.426 0.581 -3.070 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.573 -0.216 -2.960 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 4.909 -2.106 -1.912 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.045 -1.374 -1.359 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 6.170 -0.493 -1.851 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 5.934 -1.136 0.086 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 7.059 -0.216 0.640 0.00 0.00 +0.082 C ATOM 22 C LIG 1 6.894 0.049 2.146 0.00 0.00 +0.036 C ATOM 23 C LIG 1 7.729 1.300 2.402 0.00 0.00 +0.003 C ATOM 24 C LIG 1 7.697 2.090 1.095 0.00 0.00 +0.003 C ATOM 25 C LIG 1 6.957 1.215 0.082 0.00 0.00 +0.036 C BRANCH 21 27 ATOM 26 C LIG 1 8.691 -2.014 0.678 0.00 0.00 +0.194 C ATOM 27 O LIG 1 8.392 -0.668 0.340 0.00 0.00 -0.375 OA ENDBRANCH 21 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -4.697 -0.559 1.623 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.934 -1.188 1.341 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.576 -1.940 2.344 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.026 -2.056 3.623 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -4.820 -1.423 3.913 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.164 -0.687 2.923 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -6.554 -1.120 0.016 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -7.797 -0.603 -0.266 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -8.726 0.010 0.646 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -7.971 -0.726 -1.610 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -6.906 -1.275 -2.140 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.016 -1.521 -1.121 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -6.702 -2.820 4.630 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -7.269 -3.427 5.440 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 3 42 ATOM 42 C LIG 1 -4.300 3.278 -1.605 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -4.132 3.461 -3.097 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.483 3.130 -2.537 0.00 0.00 +0.010 C ENDBRANCH 3 42 TORSDOF 10