REMARK Name = BDB004802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.144 0.937 -2.341 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.232 1.546 -2.071 0.00 0.00 -0.026 A ATOM 3 C LIG 1 -1.139 0.986 -1.150 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.401 1.545 -0.937 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.761 2.694 -1.650 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.878 3.264 -2.568 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.625 2.693 -2.780 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.350 1.024 -0.030 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -4.222 1.534 0.021 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -3.251 -0.145 0.704 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -2.350 -0.972 0.662 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.399 -0.419 1.601 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -4.798 -1.734 1.793 0.00 0.00 +0.124 A ATOM 14 N LIG 1 -5.839 -2.099 2.584 0.00 0.00 -0.250 NA ATOM 15 C LIG 1 -6.519 -1.113 3.240 0.00 0.00 +0.144 A ATOM 16 C LIG 1 -6.153 0.233 3.118 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -5.085 0.583 2.290 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -7.678 -1.481 4.160 0.00 0.00 +0.434 C ATOM 19 F LIG 1 -7.323 -1.465 5.478 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -8.722 -0.604 4.055 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -8.211 -2.714 3.927 0.00 0.00 -0.164 F ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 0.300 -1.385 -3.166 0.00 0.00 +0.006 C ATOM 23 C LIG 1 1.092 -0.118 -3.469 0.00 0.00 +0.024 C ENDBRANCH 1 23 BRANCH 1 24 ATOM 24 N LIG 1 1.715 0.410 -1.097 0.00 0.00 -0.322 N ATOM 25 H LIG 1 1.266 -0.453 -0.810 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.111 0.269 -1.010 0.00 0.00 +0.130 A ATOM 27 C LIG 1 3.685 -0.219 0.184 0.00 0.00 +0.041 A ATOM 28 C LIG 1 5.089 -0.345 0.206 0.00 0.00 +0.088 A ATOM 29 C LIG 1 5.681 -0.846 1.384 0.00 0.00 +0.063 A ATOM 30 C LIG 1 4.903 -1.196 2.506 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.526 -1.053 2.480 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.823 0.013 -0.872 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.176 0.494 -1.939 0.00 0.00 +0.223 A ATOM 34 C LIG 1 2.922 -0.565 1.329 0.00 0.00 +0.013 A ATOM 35 N LIG 1 3.859 0.642 -2.059 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 7.158 -1.036 1.542 0.00 0.00 +0.244 C ATOM 37 O LIG 1 7.654 -1.359 2.616 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.959 -0.840 0.456 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.575 -0.455 -0.403 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.960 -0.879 0.581 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 8