REMARK Name = BDB006252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.752 -0.288 -0.980 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.060 0.143 0.174 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.239 -0.282 -0.041 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.593 -0.341 0.565 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.400 -0.886 -0.555 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.619 -1.194 -1.699 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.944 -1.782 -2.718 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.283 -0.769 -1.337 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -0.882 -0.694 -1.962 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.773 -1.070 -0.487 0.00 0.00 +0.104 A ATOM 11 C LIG 1 4.624 -0.786 -1.720 0.00 0.00 +0.273 A ATOM 12 O LIG 1 4.165 -0.160 -2.673 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 5.963 -1.184 -1.645 0.00 0.00 -0.315 N ATOM 14 C LIG 1 6.811 -0.984 -2.809 0.00 0.00 +0.152 C ATOM 15 C LIG 1 6.547 -1.575 -0.453 0.00 0.00 +0.108 A ATOM 16 C LIG 1 5.829 -1.663 0.672 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 6.558 -2.121 2.162 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 4.409 -1.415 0.647 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.980 1.065 0.975 0.00 0.00 -0.022 A ATOM 20 C LIG 1 2.084 1.380 2.341 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.444 2.667 2.752 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.707 3.651 1.803 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.149 5.233 2.312 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.615 3.360 0.445 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.255 2.074 0.032 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.723 -0.465 -2.001 0.00 0.00 +0.321 A ATOM 27 N LIG 1 -5.408 -0.841 -0.751 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -4.099 -0.799 -0.425 0.00 0.00 +0.247 A ATOM 29 C LIG 1 -3.123 -0.352 -1.285 0.00 0.00 +0.145 A ATOM 30 C LIG 1 -3.553 -0.050 -2.560 0.00 0.00 +0.149 A ATOM 31 N LIG 1 -4.848 -0.078 -2.935 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.934 -0.928 -1.411 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -7.037 -0.467 -2.411 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 -3.720 -1.326 0.790 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 -4.799 -1.873 1.545 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.548 1.017 1.308 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -1.643 0.267 2.636 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -2.783 1.869 1.037 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6