REMARK Name = BDB010896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.803 -0.292 -0.862 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.113 0.556 -0.249 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.508 1.773 -0.050 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.826 1.538 -0.410 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.814 2.439 -0.307 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.400 3.610 0.174 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.141 3.959 0.533 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.155 3.040 0.405 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.991 0.282 -0.898 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.416 4.674 0.339 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.032 5.881 0.787 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.101 6.173 1.032 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.131 6.644 0.843 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.175 7.809 1.204 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.202 5.895 0.425 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.685 4.598 0.102 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.184 3.489 0.743 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.530 3.832 2.057 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.821 4.263 2.345 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.269 4.661 3.953 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.736 4.351 1.309 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.441 4.047 0.023 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.172 3.643 -0.229 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.459 -1.667 -1.400 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -1.664 -2.478 -1.939 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -2.288 -1.886 -3.223 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.757 -2.271 -3.415 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.052 -3.664 -2.879 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.773 -3.775 -1.379 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.726 -2.778 -0.871 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 1.271 -2.587 -2.780 0.00 0.00 +0.195 C ATOM 32 O LIG 1 0.523 -1.432 -2.422 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 1.475 0.203 0.122 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.698 0.062 1.646 0.00 0.00 +0.009 C ATOM 35 C LIG 1 3.198 0.050 1.971 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.917 -1.207 1.475 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.055 -2.479 1.538 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.918 -3.708 1.819 0.00 0.00 +0.007 C ATOM 39 C LIG 1 1.936 -2.342 2.571 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.000 -1.171 2.256 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7