REMARK Name = BDB050574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.010 -0.021 1.258 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.362 -1.354 1.952 0.00 0.00 +0.023 C ATOM 3 C LIG 1 2.330 -2.190 1.106 0.00 0.00 +0.034 C ATOM 4 C LIG 1 2.579 -3.557 1.746 0.00 0.00 +0.160 C ATOM 5 O LIG 1 2.365 -3.567 3.157 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 2.813 -2.370 3.784 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.919 -1.198 3.382 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.060 0.750 2.059 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.383 0.507 1.827 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.982 1.093 2.409 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.247 1.526 2.967 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.995 0.098 0.562 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.361 0.813 0.433 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.972 0.698 -0.794 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.583 0.086 -1.499 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.858 1.444 1.365 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.328 1.186 -1.011 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.606 1.429 -2.475 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -6.829 1.039 -3.037 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -7.088 1.249 -4.393 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -6.144 1.888 -5.195 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.942 2.322 -4.641 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.827 0.419 -2.334 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.721 0.554 -0.914 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.675 2.098 -3.288 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.333 0.191 -0.428 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -2.097 -1.428 0.405 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.630 -2.217 1.611 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.108 -1.976 1.914 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.624 -2.940 2.982 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.036 -2.683 3.243 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -6.145 -1.734 3.599 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -6.356 -3.301 3.989 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.329 1.619 -0.035 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.179 0.833 1.089 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.563 1.239 1.947 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 1.525 1.591 -0.966 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.501 2.629 0.037 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 4.944 1.843 1.923 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.732 2.038 0.583 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.292 1.503 -0.082 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.113 2.151 2.771 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 6.486 0.987 3.719 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.272 1.182 2.229 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.752 3.267 -1.340 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.262 2.275 -2.355 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.750 2.368 -3.991 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.716 0.997 -4.376 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.376 0.570 -3.222 0.00 0.00 +0.079 A ATOM 50 C LIG 1 6.235 -0.545 -3.303 0.00 0.00 +0.030 A ATOM 51 C LIG 1 6.418 -1.193 -4.530 0.00 0.00 +0.022 A ATOM 52 C LIG 1 5.747 -0.746 -5.663 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 5.982 -1.562 -7.162 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 4.880 0.349 -5.612 0.00 0.00 +0.037 A ATOM 55 N LIG 1 5.116 1.309 -2.080 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16