REMARK Name = BDB004594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.734 -0.765 0.534 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -0.940 -0.609 -0.806 0.00 0.00 +0.032 C ATOM 3 C LIG 1 0.564 -0.789 -0.614 0.00 0.00 +0.107 C ATOM 4 N LIG 1 1.092 0.283 0.249 0.00 0.00 -0.315 N ATOM 5 C LIG 1 0.195 0.720 1.336 0.00 0.00 +0.107 C ATOM 6 C LIG 1 -0.796 -0.376 1.722 0.00 0.00 +0.032 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.388 -0.076 0.705 0.00 0.00 +0.132 A ATOM 8 C LIG 1 3.519 0.274 -0.062 0.00 0.00 +0.041 A ATOM 9 C LIG 1 4.768 -0.163 0.419 0.00 0.00 +0.088 A ATOM 10 C LIG 1 5.910 0.173 -0.340 0.00 0.00 +0.063 A ATOM 11 C LIG 1 5.807 0.926 -1.527 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.573 1.364 -1.980 0.00 0.00 +0.002 A ATOM 13 N LIG 1 4.844 -0.875 1.567 0.00 0.00 -0.235 NA ATOM 14 C LIG 1 3.707 -1.137 2.223 0.00 0.00 +0.223 A ATOM 15 C LIG 1 3.439 1.042 -1.250 0.00 0.00 +0.013 A ATOM 16 N LIG 1 2.482 -0.777 1.848 0.00 0.00 -0.220 NA BRANCH 10 17 ATOM 17 C LIG 1 7.298 -0.233 0.045 0.00 0.00 +0.244 C ATOM 18 O LIG 1 8.269 0.063 -0.644 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 7.473 -0.949 1.191 0.00 0.00 -0.325 N ATOM 20 H LIG 1 6.680 -1.201 1.775 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 8.406 -1.223 1.462 0.00 0.00 +0.145 HD ENDBRANCH 10 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.016 0.097 0.402 0.00 0.00 -0.040 A ATOM 23 C LIG 1 -3.294 1.196 1.227 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -4.459 1.954 1.058 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -5.382 1.645 0.059 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -5.124 0.564 -0.775 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.957 -0.195 -0.606 0.00 0.00 +0.008 A BRANCH 25 28 ATOM 28 O LIG 1 -6.468 2.470 0.014 0.00 0.00 -0.406 OA BRANCH 28 29 ATOM 29 C LIG 1 -7.451 2.212 -0.973 0.00 0.00 +0.575 C ATOM 30 F LIG 1 -6.934 2.317 -2.216 0.00 0.00 -0.133 F ATOM 31 F LIG 1 -7.998 0.989 -0.813 0.00 0.00 -0.133 F ATOM 32 F LIG 1 -8.436 3.130 -0.852 0.00 0.00 -0.133 F ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 22 BRANCH 1 33 ATOM 33 C LIG 1 -2.116 -2.278 0.719 0.00 0.00 +0.089 C BRANCH 33 34 ATOM 34 N LIG 1 -2.867 -2.570 1.942 0.00 0.00 -0.329 NA ATOM 35 H LIG 1 -3.055 -3.570 1.997 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 -2.311 -2.337 2.763 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 7