REMARK Name = BDB033013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.674 -1.419 3.183 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 -1.847 -1.739 4.008 0.00 0.00 +0.087 C ATOM 3 C LIG 1 -3.071 -2.107 3.177 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -3.490 -0.885 2.354 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -2.297 -0.161 1.708 0.00 0.00 +0.042 C ATOM 6 C LIG 1 -0.998 -0.958 1.825 0.00 0.00 +0.087 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.586 -1.183 1.440 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.613 -1.957 0.316 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.520 -2.719 -0.337 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.970 -3.126 -1.757 0.00 0.00 +0.114 C ATOM 11 N LIG 1 -5.362 -3.618 -1.804 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -6.413 -2.703 -1.312 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -5.641 -4.708 -2.618 0.00 0.00 +0.213 C ATOM 14 O LIG 1 -4.764 -5.349 -3.198 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -7.088 -5.110 -2.764 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.921 -1.961 -0.124 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -6.616 -1.135 0.784 0.00 0.00 +0.152 A ATOM 18 N LIG 1 -5.801 -0.670 1.735 0.00 0.00 -0.155 NA BRANCH 17 19 ATOM 19 N LIG 1 -7.954 -0.890 0.678 0.00 0.00 -0.283 N ATOM 20 C LIG 1 -8.500 0.354 0.239 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -9.869 0.650 0.382 0.00 0.00 -0.025 A ATOM 22 C LIG 1 -10.376 1.879 -0.073 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -9.551 2.830 -0.691 0.00 0.00 -0.006 A ATOM 24 C LIG 1 -8.187 2.553 -0.853 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -10.814 -0.303 1.066 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -10.208 -1.687 1.220 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -7.689 1.312 -0.400 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -8.774 -1.553 1.706 0.00 0.00 +0.113 C BRANCH 23 29 ATOM 29 C LIG 1 -10.154 4.067 -1.142 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -10.745 4.990 -0.307 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -11.194 5.994 -1.114 0.00 0.00 -0.274 N ATOM 32 C LIG 1 -11.875 7.199 -0.703 0.00 0.00 +0.172 C ATOM 33 N LIG 1 -10.963 5.778 -2.421 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -10.312 4.611 -2.435 0.00 0.00 +0.142 A ENDBRANCH 23 29 BRANCH 24 35 ATOM 35 C LIG 1 -7.230 3.525 -1.493 0.00 0.00 +0.372 C ATOM 36 F LIG 1 -7.422 3.642 -2.836 0.00 0.00 -0.204 F ATOM 37 F LIG 1 -7.306 4.786 -0.981 0.00 0.00 -0.204 F ENDBRANCH 24 35 ENDBRANCH 17 19 ENDBRANCH 4 7 BRANCH 1 38 ATOM 38 C LIG 1 0.217 -0.472 3.903 0.00 0.00 +0.180 C BRANCH 38 41 ATOM 39 N LIG 1 2.013 -1.765 2.871 0.00 0.00 -0.312 N ATOM 40 H LIG 1 1.277 -2.466 2.839 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 1.658 -0.537 3.380 0.00 0.00 +0.227 C ATOM 42 O LIG 1 2.430 0.412 3.465 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 3.356 -2.091 2.442 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 C LIG 1 3.803 -1.351 1.182 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 O LIG 1 4.996 -1.967 0.689 0.00 0.00 -0.377 OA BRANCH 45 46 ATOM 46 C LIG 1 5.571 -1.219 -0.387 0.00 0.00 +0.178 C BRANCH 46 47 ATOM 47 C LIG 1 6.842 -1.931 -0.862 0.00 0.00 +0.129 C BRANCH 47 48 ATOM 48 N LIG 1 7.473 -1.235 -1.986 0.00 0.00 -0.342 N ATOM 49 H LIG 1 7.696 -1.868 -2.751 0.00 0.00 +0.146 HD BRANCH 48 54 ATOM 50 C LIG 1 9.685 1.348 -0.389 0.00 0.00 +0.047 A ATOM 51 C LIG 1 10.489 1.674 -1.498 0.00 0.00 +0.058 A ATOM 52 C LIG 1 10.243 1.085 -2.745 0.00 0.00 +0.017 A ATOM 53 C LIG 1 9.249 0.115 -2.872 0.00 0.00 +0.024 A ATOM 54 C LIG 1 8.491 -0.300 -1.769 0.00 0.00 +0.029 A ATOM 55 C LIG 1 8.703 0.358 -0.546 0.00 0.00 +0.047 A BRANCH 50 58 ATOM 56 C LIG 1 9.659 2.841 3.086 0.00 0.00 +0.109 C ATOM 57 C LIG 1 9.281 1.808 2.054 0.00 0.00 +0.214 C ATOM 58 N LIG 1 9.872 2.049 0.830 0.00 0.00 -0.285 N ATOM 59 H LIG 1 10.489 2.861 0.770 0.00 0.00 +0.155 HD ATOM 60 O LIG 1 8.558 0.861 2.345 0.00 0.00 -0.276 OA ENDBRANCH 50 58 BRANCH 51 61 ATOM 61 C LIG 1 11.571 2.684 -1.378 0.00 0.00 +0.251 C ATOM 62 N LIG 1 12.783 2.523 -2.002 0.00 0.00 -0.261 N ATOM 63 H LIG 1 13.325 3.371 -2.109 0.00 0.00 +0.157 HD ATOM 64 O LIG 1 11.338 3.720 -0.753 0.00 0.00 -0.270 OA BRANCH 62 65 ATOM 65 C LIG 1 13.552 1.393 -2.137 0.00 0.00 +0.167 A ATOM 66 S LIG 1 13.132 -0.110 -1.458 0.00 0.00 -0.029 S ATOM 67 C LIG 1 14.596 -0.772 -2.026 0.00 0.00 +0.169 A ATOM 68 C LIG 1 15.341 0.198 -2.673 0.00 0.00 +0.076 A ATOM 69 C LIG 1 16.684 0.066 -3.296 0.00 0.00 +0.068 C ATOM 70 N LIG 1 14.726 1.447 -2.717 0.00 0.00 -0.228 NA BRANCH 67 71 ATOM 71 N LIG 1 14.935 -2.187 -1.797 0.00 0.00 -0.022 NA ATOM 72 O LIG 1 15.998 -2.571 -2.295 0.00 0.00 -0.143 OA ENDBRANCH 67 71 ENDBRANCH 62 65 ENDBRANCH 51 61 ENDBRANCH 48 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 17