REMARK Name = BDB042187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.054 1.420 -0.995 0.00 0.00 -0.341 N ATOM 2 H LIG 1 -0.427 2.315 -1.297 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 9 ATOM 3 N LIG 1 5.636 -0.072 0.142 0.00 0.00 -0.282 N ATOM 4 C LIG 1 5.478 1.296 -0.034 0.00 0.00 +0.248 C ATOM 5 O LIG 1 6.327 2.165 0.001 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 4.054 1.526 -0.300 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.419 0.292 -0.365 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.055 0.215 -0.607 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.321 1.396 -0.801 0.00 0.00 +0.028 A ATOM 10 C LIG 1 2.001 2.636 -0.702 0.00 0.00 +0.023 A ATOM 11 C LIG 1 3.377 2.714 -0.463 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.410 -0.801 -0.155 0.00 0.00 +0.144 C BRANCH 3 19 ATOM 13 O LIG 1 10.991 -1.309 -0.257 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.798 -1.062 -0.104 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.956 -0.950 -1.181 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.384 -1.047 -2.091 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.584 -0.840 -1.173 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.949 -0.921 -2.225 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.924 -0.751 0.212 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.890 -0.140 1.227 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.168 -0.963 1.266 0.00 0.00 +0.098 C ENDBRANCH 3 19 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 C LIG 1 -0.854 0.247 -1.344 0.00 0.00 +0.070 C ATOM 23 C LIG 1 -1.395 -0.381 -0.047 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -2.649 -1.218 -0.280 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -3.796 -0.426 -0.946 0.00 0.00 +0.079 C ATOM 26 C LIG 1 -3.302 0.894 -1.582 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -1.981 0.661 -2.313 0.00 0.00 +0.024 C BRANCH 25 28 ATOM 28 N LIG 1 -4.977 -0.269 -0.048 0.00 0.00 -0.297 N BRANCH 28 29 ATOM 29 C LIG 1 -4.940 0.858 0.808 0.00 0.00 +0.034 A ATOM 30 C LIG 1 -4.264 0.823 2.035 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.248 1.942 2.870 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.916 3.105 2.491 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.606 3.149 1.281 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.621 2.030 0.447 0.00 0.00 +0.023 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.838 -1.378 0.180 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -6.925 -1.261 1.071 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -7.803 -2.322 1.324 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.621 -3.541 0.685 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.566 -3.692 -0.205 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.690 -2.624 -0.453 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6