REMARK Name = BDB042336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.049 2.683 1.186 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.197 2.126 2.144 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.194 2.229 2.032 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.736 2.892 0.931 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.890 3.455 -0.029 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.497 3.351 0.095 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.889 1.639 3.050 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.318 1.747 3.068 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -3.971 0.628 2.245 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -3.883 -0.600 2.991 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -4.952 -1.514 2.719 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -5.514 -1.365 1.296 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -6.105 -0.023 1.054 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -5.434 0.986 1.905 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.032 0.306 -0.389 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.888 1.523 -0.885 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.352 1.257 -0.732 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -9.115 1.890 -1.828 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.690 1.343 -3.222 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -9.123 2.299 -4.332 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -7.243 1.055 -3.361 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -7.122 0.070 -3.128 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.488 1.833 -2.370 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -8.848 1.721 0.586 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -10.302 1.291 0.844 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.531 -0.064 1.015 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.775 -0.658 1.282 0.00 0.00 +0.058 A ATOM 28 C LIG 1 -11.652 -2.036 1.412 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -12.671 -2.880 1.670 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 -13.883 -2.288 1.804 0.00 0.00 +0.115 A ATOM 31 C LIG 1 -14.116 -0.912 1.698 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -10.224 -2.486 1.189 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -9.684 -3.261 2.393 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -10.124 -3.323 -0.089 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -13.023 -0.079 1.422 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -9.504 -1.125 1.021 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -11.180 2.157 0.908 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -15.505 -0.348 1.850 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 -16.193 -0.068 0.535 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -16.180 1.221 -0.022 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -16.808 1.473 -1.243 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -17.443 0.435 -1.923 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -18.211 0.747 -3.432 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -17.455 -0.853 -1.392 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -16.833 -1.102 -0.164 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 46 ATOM 46 O LIG 1 2.380 2.489 1.429 0.00 0.00 -0.489 OA BRANCH 46 47 ATOM 47 C LIG 1 3.329 3.172 0.609 0.00 0.00 +0.261 C BRANCH 47 50 ATOM 48 N LIG 1 4.901 0.239 -1.419 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 4.311 0.990 -0.275 0.00 0.00 +0.119 C ATOM 50 C LIG 1 3.701 2.367 -0.645 0.00 0.00 +0.170 C ATOM 51 O LIG 1 4.641 3.141 -1.404 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 5.085 2.470 -2.590 0.00 0.00 +0.175 C ATOM 53 C LIG 1 4.700 0.983 -2.674 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 6.338 -0.043 -1.194 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 6.101 -3.656 2.182 0.00 0.00 +0.025 C ATOM 56 C LIG 1 7.137 -3.689 1.053 0.00 0.00 +0.065 C ATOM 57 N LIG 1 6.474 -3.764 -0.249 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 5.767 -4.496 -0.263 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 5.884 -2.481 -0.658 0.00 0.00 +0.101 C ATOM 60 C LIG 1 6.605 -1.183 -0.158 0.00 0.00 +0.085 C ATOM 61 N LIG 1 8.045 -1.451 0.114 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 8.158 -2.510 1.153 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 8.803 -0.248 0.518 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 10.290 -0.542 0.789 0.00 0.00 +0.234 C ATOM 65 N LIG 1 11.064 -0.891 -0.305 0.00 0.00 -0.268 N ATOM 66 C LIG 1 12.456 -1.077 -0.296 0.00 0.00 +0.058 A ATOM 67 C LIG 1 12.922 -1.418 -1.558 0.00 0.00 +0.070 A ATOM 68 N LIG 1 14.215 -1.630 -1.872 0.00 0.00 -0.257 NA ATOM 69 C LIG 1 15.086 -1.482 -0.845 0.00 0.00 +0.115 A ATOM 70 C LIG 1 14.723 -1.147 0.467 0.00 0.00 -0.023 A ATOM 71 C LIG 1 11.794 -1.480 -2.566 0.00 0.00 +0.025 C ATOM 72 C LIG 1 11.717 -2.860 -3.226 0.00 0.00 +0.019 C ATOM 73 C LIG 1 11.953 -0.386 -3.624 0.00 0.00 +0.019 C ATOM 74 C LIG 1 13.363 -0.942 0.741 0.00 0.00 +0.030 A ATOM 75 C LIG 1 10.565 -1.210 -1.660 0.00 0.00 +0.126 C ATOM 76 O LIG 1 10.723 -0.424 1.938 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 15.769 -0.970 1.537 0.00 0.00 +0.071 C BRANCH 77 78 ATOM 78 C LIG 1 16.539 0.327 1.415 0.00 0.00 -0.043 A ATOM 79 C LIG 1 15.926 1.551 1.728 0.00 0.00 +0.005 A ATOM 80 C LIG 1 16.633 2.752 1.602 0.00 0.00 +0.020 A ATOM 81 C LIG 1 17.953 2.735 1.159 0.00 0.00 +0.041 A ATOM 82 CL LIG 1 18.830 4.207 0.996 0.00 0.00 -0.084 Cl ATOM 83 C LIG 1 18.574 1.528 0.842 0.00 0.00 +0.020 A ATOM 84 C LIG 1 17.870 0.329 0.971 0.00 0.00 +0.005 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18