REMARK Name = BDB046321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.348 1.996 -0.505 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.439 3.229 -1.306 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.778 3.985 -0.707 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.474 3.507 -1.659 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.977 2.039 0.294 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.270 0.821 1.209 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.213 -0.550 0.467 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.432 -1.738 1.409 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.122 -0.676 -0.757 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.514 1.070 2.113 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 6.058 0.338 0.894 0.00 0.00 +0.162 A ATOM 12 C LIG 1 6.423 1.552 0.294 0.00 0.00 +0.162 A ATOM 13 C LIG 1 5.504 2.602 0.285 0.00 0.00 +0.049 A ATOM 14 C LIG 1 4.240 2.444 0.868 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.866 1.234 1.465 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.803 0.192 1.498 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.675 1.599 -0.263 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.117 2.849 -0.772 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.994 -0.667 0.923 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.485 -1.943 0.533 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.639 -2.800 0.025 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.301 -2.193 -1.210 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 8.893 -4.080 -2.536 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.353 -3.032 -1.693 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.622 1.841 0.384 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.726 2.956 1.275 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.983 2.911 1.899 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.905 1.745 -0.462 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.140 1.207 0.307 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -5.205 0.807 -0.723 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -5.971 -0.273 -0.350 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -5.795 -0.731 0.534 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.372 1.402 -1.783 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -7.057 -0.769 -1.179 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -8.291 0.132 -1.081 0.00 0.00 +0.033 C BRANCH 34 36 ATOM 36 C LIG 1 -7.361 -2.211 -0.805 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -7.990 -2.545 0.406 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -8.245 -3.880 0.734 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.868 -4.893 -0.144 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -8.180 -6.535 0.261 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -7.234 -4.583 -1.345 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.977 -3.248 -1.671 0.00 0.00 +0.007 A ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 -4.710 2.160 1.393 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -5.826 1.515 2.225 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -5.199 3.502 0.841 0.00 0.00 +0.008 C ENDBRANCH 29 43 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20