REMARK Name = BDB056436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 -0.225 -0.499 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.233 1.122 -0.363 0.00 0.00 -0.285 N ATOM 3 C LIG 1 1.551 1.470 0.201 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.562 1.358 1.730 0.00 0.00 +0.137 C ATOM 5 N LIG 1 0.520 2.226 2.340 0.00 0.00 -0.321 N ATOM 6 C LIG 1 -0.553 2.783 1.447 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -0.220 4.268 1.179 0.00 0.00 +0.061 C ATOM 8 C LIG 1 0.637 4.573 2.359 0.00 0.00 -0.022 A ATOM 9 C LIG 1 1.056 5.817 2.806 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.902 5.866 3.914 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.321 4.695 4.556 0.00 0.00 +0.042 A ATOM 12 C LIG 1 1.896 3.448 4.086 0.00 0.00 +0.064 A ATOM 13 CL LIG 1 2.397 2.035 4.940 0.00 0.00 -0.082 Cl ATOM 14 CL LIG 1 2.439 7.394 4.501 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 1.056 3.385 2.972 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -0.842 1.990 0.142 0.00 0.00 +0.131 C ATOM 17 O LIG 1 0.538 -1.102 0.115 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 18 ATOM 18 C LIG 1 2.771 0.815 -0.483 0.00 0.00 +0.236 C ATOM 19 N LIG 1 3.079 -0.463 -0.080 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.317 -0.998 0.343 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.397 1.394 -1.371 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 4.154 -1.228 -0.693 0.00 0.00 +0.110 C ATOM 23 C LIG 1 4.542 -2.369 0.213 0.00 0.00 +0.014 A ATOM 24 C LIG 1 4.252 -3.695 -0.132 0.00 0.00 +0.125 A ATOM 25 C LIG 1 4.640 -4.743 0.704 0.00 0.00 +0.046 A ATOM 26 C LIG 1 5.296 -4.478 1.906 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.573 -3.162 2.270 0.00 0.00 +0.001 A ATOM 28 O LIG 1 3.618 -4.057 -1.290 0.00 0.00 -0.492 OA ATOM 29 C LIG 1 2.919 -2.994 -1.941 0.00 0.00 +0.231 C ATOM 30 C LIG 1 5.200 -2.112 1.428 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.777 -1.750 -2.080 0.00 0.00 +0.068 C ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 1 32 ATOM 32 C LIG 1 -1.204 -0.667 -1.494 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 -1.858 0.346 -2.462 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -2.971 -0.323 -3.309 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -3.274 0.398 -4.628 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -2.929 1.878 -4.565 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.446 2.093 -4.263 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.827 0.977 -3.416 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 40 ATOM 39 C LIG 1 -3.171 -1.092 0.021 0.00 0.00 +0.231 C ATOM 40 N LIG 1 -2.107 -1.542 -0.741 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -1.697 -2.422 -0.448 0.00 0.00 +0.150 HD ATOM 42 O LIG 1 -3.610 0.051 -0.043 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -3.715 -2.187 0.978 0.00 0.00 +0.140 C BRANCH 43 44 ATOM 44 N LIG 1 -2.721 -2.353 2.066 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -1.775 -2.185 1.722 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -2.777 -3.674 2.677 0.00 0.00 +0.101 C ENDBRANCH 43 44 BRANCH 43 48 ATOM 47 C LIG 1 -6.188 -1.820 0.505 0.00 0.00 +0.006 C ATOM 48 C LIG 1 -5.085 -1.799 1.558 0.00 0.00 +0.025 C ENDBRANCH 43 48 ENDBRANCH 39 43 ENDBRANCH 32 40 ENDBRANCH 1 32 TORSDOF 8