REMARK Name = BDB005419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 -0.107 0.173 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.656 -0.500 -0.610 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.704 0.240 -0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.138 0.474 -0.434 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.397 1.605 0.522 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.249 1.932 1.301 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.106 2.779 2.167 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.217 1.050 0.816 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.101 0.849 1.032 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.647 2.296 0.585 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.950 3.174 1.639 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.179 3.841 1.696 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.512 4.899 3.015 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.124 3.644 0.698 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.308 4.272 0.732 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.852 2.787 -0.357 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.622 2.120 -0.412 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -4.009 -0.741 -0.153 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.770 -1.314 -1.188 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.578 -2.429 -0.947 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.632 -2.983 0.329 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -6.624 -4.357 0.622 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.887 -2.432 1.368 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.080 -1.317 1.128 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.159 -1.905 0.506 0.00 0.00 +0.131 A ATOM 26 C LIG 1 1.798 -0.630 0.042 0.00 0.00 +0.060 A ATOM 27 C LIG 1 2.777 0.178 -0.548 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.084 -0.297 -0.691 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.423 -1.589 -0.275 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.456 -2.394 0.326 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.083 0.565 -1.357 0.00 0.00 +0.247 C ATOM 32 N LIG 1 6.252 0.875 -0.676 0.00 0.00 -0.293 N ATOM 33 C LIG 1 6.471 0.677 0.762 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.386 1.766 1.334 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.667 1.824 0.694 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 8.640 1.486 -0.702 0.00 0.00 +0.179 C ATOM 37 C LIG 1 7.272 1.669 -1.362 0.00 0.00 +0.136 C ATOM 38 O LIG 1 4.830 0.960 -2.491 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 1.179 -2.509 2.492 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.237 -2.741 1.082 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 -0.606 -1.441 -1.725 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -1.188 -0.860 -3.014 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -1.236 -2.789 -1.383 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6