REMARK Name = BDB042117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 -0.960 1.499 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.443 -0.459 1.375 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.106 -0.139 0.102 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.096 1.034 0.239 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.110 0.867 1.291 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.653 0.015 2.403 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.125 0.007 2.584 0.00 0.00 +0.123 C ATOM 8 O LIG 1 1.479 -0.935 2.552 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 9 N LIG 1 4.877 -0.177 -0.202 0.00 0.00 -0.282 N ATOM 10 C LIG 1 4.773 -1.109 -1.223 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.602 -1.413 -2.059 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.437 -1.704 -1.119 0.00 0.00 +0.042 A ATOM 13 C LIG 1 2.808 -1.163 -0.001 0.00 0.00 -0.006 A ATOM 14 C LIG 1 1.513 -1.540 0.311 0.00 0.00 +0.042 A ATOM 15 C LIG 1 0.887 -2.512 -0.487 0.00 0.00 +0.013 A ATOM 16 C LIG 1 1.544 -3.054 -1.607 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.836 -2.643 -1.939 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.734 -0.230 0.703 0.00 0.00 +0.145 C BRANCH 9 25 ATOM 19 O LIG 1 10.207 1.092 0.378 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.001 0.890 0.265 0.00 0.00 +0.219 C ATOM 21 N LIG 1 8.409 -0.201 0.848 0.00 0.00 -0.255 N ATOM 22 H LIG 1 9.027 -0.837 1.334 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 7.069 -0.517 0.893 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.683 -1.485 1.547 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 6.123 0.470 0.192 0.00 0.00 +0.163 C ATOM 26 C LIG 1 6.839 1.168 -0.964 0.00 0.00 +0.041 C ATOM 27 C LIG 1 8.085 1.863 -0.439 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 14 BRANCH 5 28 ATOM 28 C LIG 1 -4.493 0.567 0.843 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.254 1.798 0.310 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.551 1.647 -0.221 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -7.280 2.748 -0.680 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.738 4.026 -0.598 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.472 4.205 -0.048 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.742 3.104 0.410 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.597 -0.678 -0.056 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -4.420 -0.612 -1.450 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.507 -1.759 -2.242 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.776 -2.992 -1.655 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.966 -3.079 -0.279 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.881 -1.932 0.513 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 5 28 TORSDOF 5