REMARK Name = BDB020396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 -1.518 -0.046 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.446 -0.598 -0.132 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.160 -0.123 -1.397 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.463 -0.901 -1.683 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.377 -0.879 -0.514 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.753 -1.296 0.763 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.462 -0.501 1.018 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.644 -2.184 0.983 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.724 -1.017 -0.723 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.457 -1.263 0.391 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.771 -1.561 -0.077 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.766 -1.021 -1.503 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -6.460 -1.943 -2.492 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.339 -0.902 -1.855 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.824 -0.925 0.804 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.578 0.267 1.504 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.572 0.845 2.296 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.825 0.244 2.393 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.086 -0.936 1.699 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.092 -1.517 0.908 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -0.325 1.416 -1.385 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.599 1.896 -1.185 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -2.321 1.236 -0.909 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.653 2.159 -1.467 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.869 3.288 -0.913 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -2.142 3.476 0.557 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -1.077 3.635 1.457 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -1.327 3.758 2.823 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -0.015 3.947 3.919 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.633 3.720 3.309 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.698 3.556 2.423 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.453 3.429 1.054 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 33 ATOM 33 C LIG 1 2.476 -1.641 -1.247 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 3.267 -2.894 -1.181 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 4.189 -2.733 -1.582 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 2.647 -4.046 -1.852 0.00 0.00 +0.048 C ATOM 37 C LIG 1 3.658 -5.197 -1.845 0.00 0.00 +0.023 C ATOM 38 C LIG 1 1.343 -4.510 -1.203 0.00 0.00 +0.023 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 3.409 -0.412 -1.280 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 4.293 -0.248 -0.036 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 5.232 0.956 -0.180 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 6.084 1.142 1.079 0.00 0.00 +0.081 C BRANCH 42 43 ATOM 43 N LIG 1 6.934 2.334 1.039 0.00 0.00 -0.314 NA ATOM 44 H LIG 1 7.338 2.478 1.965 0.00 0.00 +0.122 HD BRANCH 43 46 ATOM 45 C LIG 1 9.065 1.246 0.321 0.00 0.00 +0.023 C ATOM 46 C LIG 1 8.008 2.316 0.039 0.00 0.00 +0.047 C ATOM 47 C LIG 1 8.664 3.700 0.041 0.00 0.00 +0.023 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 14