REMARK Name = BDB004230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.602 0.585 -0.075 0.00 0.00 -0.330 N ATOM 2 C LIG 1 1.835 0.470 -1.321 0.00 0.00 +0.105 C ATOM 3 C LIG 1 1.002 -0.815 -1.317 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.356 -1.108 0.056 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.385 0.132 0.957 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.827 0.610 1.172 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.554 -0.962 -0.253 0.00 0.00 -0.039 A ATOM 8 C LIG 1 5.612 -1.520 0.621 0.00 0.00 +0.006 A ATOM 9 C LIG 1 4.304 -1.020 0.687 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.890 0.054 -0.108 0.00 0.00 +0.030 A ATOM 11 C LIG 1 4.840 0.603 -0.982 0.00 0.00 +0.023 A ATOM 12 C LIG 1 6.148 0.110 -1.057 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 8.948 -0.695 0.650 0.00 0.00 +0.068 C ATOM 14 C LIG 1 7.984 -1.494 -0.272 0.00 0.00 +0.063 C ATOM 15 C LIG 1 8.596 -1.773 -1.634 0.00 0.00 +0.003 A ATOM 16 C LIG 1 9.982 -1.683 -1.811 0.00 0.00 +0.128 A ATOM 17 C LIG 1 10.560 -1.952 -3.054 0.00 0.00 +0.091 A ATOM 18 C LIG 1 9.763 -2.352 -4.118 0.00 0.00 +0.120 A ATOM 19 C LIG 1 8.392 -2.496 -3.958 0.00 0.00 +0.046 A ATOM 20 O LIG 1 10.862 -1.315 -0.830 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 7.814 -2.218 -2.717 0.00 0.00 +0.011 A ATOM 22 C LIG 1 10.349 -1.304 0.503 0.00 0.00 +0.238 C BRANCH 13 25 ATOM 23 C LIG 1 7.908 2.942 1.260 0.00 0.00 +0.120 A ATOM 24 C LIG 1 8.013 1.551 1.344 0.00 0.00 +0.049 A ATOM 25 C LIG 1 8.911 0.830 0.527 0.00 0.00 -0.037 A ATOM 26 C LIG 1 9.713 1.555 -0.365 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.634 2.947 -0.429 0.00 0.00 +0.004 A ATOM 28 C LIG 1 8.738 3.637 0.384 0.00 0.00 +0.045 A BRANCH 23 30 ATOM 29 C LIG 1 5.912 3.055 2.525 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.052 3.720 1.991 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 25 BRANCH 18 31 ATOM 31 O LIG 1 10.371 -2.605 -5.312 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 9.691 -2.846 -5.961 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 -1.022 -1.798 -0.069 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -2.027 -1.115 -0.899 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.628 0.065 -0.226 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -4.152 0.253 -0.450 0.00 0.00 +0.125 C ATOM 37 N LIG 1 -4.858 -0.955 0.015 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -6.210 -0.787 0.308 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.782 0.512 0.338 0.00 0.00 +0.147 A ATOM 40 O LIG 1 -6.068 1.666 0.114 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 -8.134 0.666 0.579 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -8.956 1.905 0.641 0.00 0.00 +0.148 C ATOM 43 N LIG 1 -10.297 1.384 0.876 0.00 0.00 -0.281 N ATOM 44 C LIG 1 -10.298 0.015 1.067 0.00 0.00 +0.248 C ATOM 45 O LIG 1 -11.224 -0.702 1.389 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.924 -0.446 0.841 0.00 0.00 +0.045 A ATOM 47 C LIG 1 -8.415 -1.726 0.879 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -7.049 -1.886 0.614 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -4.289 -2.244 -0.402 0.00 0.00 +0.121 C ATOM 50 C LIG 1 -4.663 1.468 0.328 0.00 0.00 +0.252 C ATOM 51 C LIG 1 -3.080 -2.055 -1.351 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 -11.431 2.277 1.084 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -11.855 2.266 2.553 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.107 2.640 3.457 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.101 1.767 2.838 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.351 1.745 3.817 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.980 1.140 1.996 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.033 0.674 2.428 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.592 1.026 0.543 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.596 2.088 0.116 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8