REMARK Name = BDB058410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.633 0.529 -1.917 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.357 -0.319 -0.375 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.760 -0.706 -1.231 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.318 0.571 -0.532 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.972 1.369 0.341 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.251 -0.253 0.775 0.00 0.00 +0.160 C BRANCH 6 9 ATOM 7 N LIG 1 5.356 0.777 1.481 0.00 0.00 -0.284 N ATOM 8 H LIG 1 4.978 0.551 2.395 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.556 0.489 0.388 0.00 0.00 +0.238 C ATOM 10 O LIG 1 4.821 0.731 -0.787 0.00 0.00 -0.273 OA BRANCH 7 15 ATOM 11 C LIG 1 8.540 2.079 2.831 0.00 0.00 +0.125 A ATOM 12 C LIG 1 9.189 2.495 1.669 0.00 0.00 +0.091 A ATOM 13 C LIG 1 8.580 2.364 0.419 0.00 0.00 +0.125 A ATOM 14 C LIG 1 7.306 1.797 0.330 0.00 0.00 +0.069 A ATOM 15 C LIG 1 6.641 1.368 1.484 0.00 0.00 +0.040 A ATOM 16 C LIG 1 7.266 1.518 2.733 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 O LIG 1 9.329 2.829 -0.628 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 8.782 2.686 -1.929 0.00 0.00 +0.277 C ENDBRANCH 13 17 BRANCH 11 20 ATOM 19 C LIG 1 8.636 1.875 5.195 0.00 0.00 +0.277 C ATOM 20 O LIG 1 9.253 2.263 3.977 0.00 0.00 -0.495 OA ENDBRANCH 11 20 ENDBRANCH 7 15 ENDBRANCH 6 9 BRANCH 6 21 ATOM 21 C LIG 1 3.527 -1.652 1.335 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 4.206 -2.602 0.347 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 C LIG 1 4.499 -3.923 1.000 0.00 0.00 +0.305 C ATOM 24 O LIG 1 4.544 -4.154 2.197 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.763 -4.886 0.098 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.937 -5.687 0.636 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -0.748 0.977 -1.710 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.847 1.889 -1.279 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -1.722 0.045 -1.406 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -1.533 -1.167 -1.501 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.039 0.626 -0.858 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -4.080 -0.374 -1.102 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.892 -1.294 -0.727 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.827 -0.347 -2.254 0.00 0.00 +0.261 C ATOM 35 O LIG 1 -4.808 0.600 -3.036 0.00 0.00 -0.269 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.616 -1.534 -2.495 0.00 0.00 +0.103 A ATOM 37 N LIG 1 -6.327 -1.699 -3.662 0.00 0.00 -0.351 N ATOM 38 H LIG 1 -6.346 -1.010 -4.405 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 -6.978 -2.909 -3.682 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -6.696 -3.539 -2.472 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.249 -4.809 -2.222 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -8.060 -5.397 -3.200 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -8.327 -4.749 -4.403 0.00 0.00 +0.022 A ATOM 44 CL LIG 1 -8.738 -6.956 -2.908 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -7.787 -3.487 -4.668 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -5.849 -2.667 -1.733 0.00 0.00 +0.041 A ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 -2.847 0.897 0.646 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -4.094 1.399 1.331 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -4.811 0.560 2.198 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -5.986 0.997 2.828 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -6.452 2.310 2.586 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -7.632 2.745 3.212 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -8.339 1.895 4.065 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.878 0.602 4.303 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -5.727 3.145 1.723 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -6.708 0.155 3.688 0.00 0.00 +0.008 A ATOM 57 C LIG 1 -4.561 2.695 1.101 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 31 47 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 58 ATOM 58 C LIG 1 1.373 1.450 -2.885 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 2.692 0.848 -3.274 0.00 0.00 +0.307 C ATOM 60 O LIG 1 3.030 -0.314 -3.120 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 3.527 1.749 -3.823 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 4.377 1.266 -3.920 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 19