REMARK Name = BDB002944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.522 -1.068 -0.106 0.00 0.00 +0.091 C ATOM 2 C LIG 1 -0.851 -1.004 -0.685 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.629 -1.285 0.588 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -2.927 -2.039 0.339 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -3.880 -0.983 0.049 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -4.809 -1.129 -0.952 0.00 0.00 +0.240 C ATOM 7 O LIG 1 -4.919 -2.140 -1.638 0.00 0.00 -0.271 OA ATOM 8 C LIG 1 -3.506 0.255 0.739 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -2.107 -0.020 1.313 0.00 0.00 +0.084 C ATOM 10 O LIG 1 -0.726 -2.016 1.416 0.00 0.00 -0.385 OA ATOM 11 N LIG 1 0.589 -1.631 1.061 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.089 -0.032 -0.795 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.942 -0.525 -0.160 0.00 0.00 +0.033 A ATOM 14 C LIG 1 1.706 -0.545 -0.823 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.617 -0.080 -2.137 0.00 0.00 +0.010 A ATOM 16 C LIG 1 2.757 0.410 -2.774 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.985 0.435 -2.106 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 6.522 0.430 -0.449 0.00 0.00 +0.243 C ATOM 19 N LIG 1 5.291 -0.052 -0.058 0.00 0.00 -0.282 N ATOM 20 H LIG 1 5.232 -0.434 0.877 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 6.790 1.037 -1.478 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 7.734 -0.966 1.199 0.00 0.00 +0.017 C ATOM 23 C LIG 1 7.590 0.220 0.583 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.500 1.386 0.813 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 8 25 ATOM 25 C LIG 1 -4.451 0.624 1.897 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -5.278 -0.133 2.395 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -4.292 1.887 2.397 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -4.846 2.123 3.212 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -3.505 2.479 2.171 0.00 0.00 +0.145 HD ENDBRANCH 8 25 BRANCH 6 30 ATOM 30 C LIG 1 -5.649 0.047 -1.269 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.708 0.352 -0.505 0.00 0.00 -0.025 C ATOM 32 C LIG 1 -7.638 1.485 -0.782 0.00 0.00 +0.035 C ENDBRANCH 6 30 TORSDOF 5