REMARK Name = BDB053184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.465 0.120 0.251 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.435 -0.586 -0.555 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.372 -1.812 -0.685 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.456 0.222 -1.364 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.838 -0.480 -1.410 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.349 -0.627 -2.852 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.296 -1.317 -3.713 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.967 -0.699 -3.669 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -0.298 -1.412 -3.361 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.876 0.453 -2.769 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -3.863 0.235 -0.537 0.00 0.00 -0.043 A ATOM 12 C LIG 1 -4.427 -0.423 0.563 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -5.371 0.216 1.380 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -5.756 1.528 1.113 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -5.194 2.190 0.021 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -4.262 1.553 -0.801 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 -6.650 2.277 1.825 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.396 1.651 2.866 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 -8.635 0.951 2.314 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 -9.349 0.354 3.407 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 -10.642 0.070 3.037 0.00 0.00 +0.157 A ATOM 22 C LIG 1 -11.658 1.006 3.263 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 -11.323 2.546 3.972 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -12.981 0.710 2.919 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -13.307 -0.527 2.348 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -14.729 -0.860 2.001 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -12.294 -1.477 2.159 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -10.971 -1.183 2.510 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 -9.776 -2.409 2.282 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 0.278 1.507 0.618 0.00 0.00 +0.077 C ATOM 31 C LIG 1 1.403 2.465 0.917 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.613 2.623 -0.341 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 1.466 -0.650 1.000 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 4.231 -1.195 -1.598 0.00 0.00 -0.044 A ATOM 35 C LIG 1 5.337 -0.649 -0.927 0.00 0.00 +0.049 A ATOM 36 C LIG 1 5.199 -0.128 0.359 0.00 0.00 +0.121 A ATOM 37 C LIG 1 3.950 -0.160 0.983 0.00 0.00 +0.050 A ATOM 38 C LIG 1 2.821 -0.668 0.323 0.00 0.00 -0.026 A ATOM 39 C LIG 1 2.980 -1.198 -0.964 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 6.197 0.433 1.109 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 7.426 0.723 0.435 0.00 0.00 +0.232 C BRANCH 41 42 ATOM 42 C LIG 1 8.311 1.499 1.409 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 9.660 1.959 0.812 0.00 0.00 +0.165 C ATOM 44 C LIG 1 9.440 3.013 -0.286 0.00 0.00 +0.054 C BRANCH 43 45 ATOM 45 O LIG 1 10.278 0.781 0.273 0.00 0.00 -0.366 OA ATOM 46 C LIG 1 11.511 0.979 -0.406 0.00 0.00 +0.195 C ENDBRANCH 43 45 BRANCH 43 47 ATOM 47 C LIG 1 10.457 2.579 1.984 0.00 0.00 +0.337 C ATOM 48 O LIG 1 11.446 2.117 2.532 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 9.947 3.751 2.422 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 10.529 3.990 3.174 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 51 ATOM 51 C LIG 1 4.380 -1.765 -2.988 0.00 0.00 +0.037 C BRANCH 51 52 ATOM 52 C LIG 1 5.245 -3.026 -3.050 0.00 0.00 +0.033 C BRANCH 52 53 ATOM 53 C LIG 1 4.631 -4.210 -2.305 0.00 0.00 +0.160 C BRANCH 53 55 ATOM 54 C LIG 1 6.503 -5.557 -1.728 0.00 0.00 +0.193 C ATOM 55 O LIG 1 5.367 -5.406 -2.569 0.00 0.00 -0.383 OA ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 34 51 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 21