REMARK Name = BDB043270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 1.446 -0.909 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.138 1.559 -0.516 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.049 0.423 -1.815 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.052 0.036 -2.210 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.887 1.949 -0.074 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.003 1.150 1.260 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -0.284 1.112 1.902 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -0.185 0.609 2.731 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 1.478 -0.305 1.121 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 2.846 -0.541 0.453 0.00 0.00 +0.080 C BRANCH 10 13 ATOM 11 N LIG 1 3.597 -2.337 -1.018 0.00 0.00 -0.315 N ATOM 12 H LIG 1 3.619 -1.610 -1.725 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.000 -2.043 0.191 0.00 0.00 +0.216 C ATOM 14 O LIG 1 2.687 -2.900 1.013 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 3.814 -3.704 -1.443 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 5.057 -4.307 -0.787 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 5.595 -6.000 -2.617 0.00 0.00 +0.004 C ATOM 18 C LIG 1 5.278 -5.777 -1.147 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.114 -0.046 1.203 0.00 0.00 -0.005 C ATOM 20 C LIG 1 4.063 -0.252 2.718 0.00 0.00 +0.008 C ATOM 21 C LIG 1 4.451 1.411 0.877 0.00 0.00 +0.008 C ENDBRANCH 10 19 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 0.734 3.479 0.114 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -0.505 3.976 0.893 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -1.091 5.234 0.223 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -2.312 5.760 0.976 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.999 6.029 2.444 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.386 4.808 3.121 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.164 4.299 2.359 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 29 ATOM 29 C LIG 1 -1.359 -0.234 -2.315 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 N LIG 1 -2.009 -0.963 -1.190 0.00 0.00 -0.284 N ATOM 31 C LIG 1 -2.666 -0.252 -0.191 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -2.863 0.968 -0.317 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -2.996 -0.902 1.184 0.00 0.00 +0.163 C ATOM 34 C LIG 1 -3.570 -2.315 1.166 0.00 0.00 +0.067 C ATOM 35 C LIG 1 -2.442 -3.289 0.928 0.00 0.00 -0.040 A ATOM 36 C LIG 1 -1.762 -3.269 -0.300 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -0.624 -4.068 -0.469 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -0.181 -4.895 0.565 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.872 -4.931 1.773 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.996 -4.128 1.958 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -2.254 -2.386 -1.410 0.00 0.00 +0.144 C BRANCH 33 42 ATOM 42 N LIG 1 -3.902 0.039 1.862 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -4.029 0.921 1.370 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.976 0.081 3.234 0.00 0.00 +0.211 C ATOM 45 O LIG 1 -3.469 -0.760 3.969 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -4.732 1.267 3.772 0.00 0.00 +0.109 C ENDBRANCH 33 42 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 -2.278 0.731 -3.086 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C LIG 1 -1.721 1.052 -4.480 0.00 0.00 +0.002 C BRANCH 48 49 ATOM 49 C LIG 1 -2.550 2.090 -5.240 0.00 0.00 -0.003 C ATOM 50 C LIG 1 -3.958 1.623 -5.573 0.00 0.00 +0.004 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 3 29 TORSDOF 18