REMARK Name = BDB055073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.466 0.664 -1.700 0.00 0.00 +0.112 C ATOM 2 N LIG 1 -1.576 -0.304 -1.585 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.475 -1.087 -2.221 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.263 -0.698 -0.474 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.546 -1.898 -0.397 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -2.650 0.307 0.641 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.182 -0.406 1.889 0.00 0.00 +0.038 C ATOM 8 N LIG 1 -3.523 1.445 0.223 0.00 0.00 -0.289 N ATOM 9 C LIG 1 -4.862 1.290 -0.180 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -5.651 2.245 -0.118 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -3.227 2.750 0.852 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -3.343 3.942 -0.123 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -2.159 4.925 -0.079 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -1.352 5.031 -1.389 0.00 0.00 +0.028 C ATOM 15 C LIG 1 0.014 4.330 -1.358 0.00 0.00 +0.160 C ATOM 16 O LIG 1 0.042 3.037 -1.973 0.00 0.00 -0.378 OA ATOM 17 C LIG 1 -0.862 2.110 -1.386 0.00 0.00 +0.183 C ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 0.761 0.227 -0.855 0.00 0.00 +0.106 C BRANCH 18 19 ATOM 19 N LIG 1 1.169 -1.150 -1.172 0.00 0.00 -0.304 NA ATOM 20 H LIG 1 0.351 -1.759 -1.204 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 2.131 -1.713 -0.201 0.00 0.00 +0.143 C BRANCH 21 24 ATOM 22 N LIG 1 3.605 -0.306 1.169 0.00 0.00 -0.302 N ATOM 23 H LIG 1 3.217 -0.835 1.942 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 3.408 -0.840 -0.101 0.00 0.00 +0.231 C ATOM 25 O LIG 1 4.176 -0.627 -1.039 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 4.863 0.376 1.475 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 5.860 -0.777 1.706 0.00 0.00 +0.234 C ATOM 28 N LIG 1 6.780 -0.896 0.701 0.00 0.00 -0.301 N ATOM 29 H LIG 1 6.968 -0.065 0.144 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 5.753 -1.583 2.626 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 7.845 -1.895 0.690 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 9.161 -1.220 1.098 0.00 0.00 +0.328 C ATOM 33 O LIG 1 9.301 -0.018 1.300 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 10.146 -2.150 1.233 0.00 0.00 -0.467 OA ATOM 35 C LIG 1 11.406 -1.614 1.646 0.00 0.00 +0.280 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 7.943 -2.555 -0.694 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 7.997 -1.558 -1.811 0.00 0.00 +0.038 A ATOM 38 N LIG 1 6.872 -1.068 -2.436 0.00 0.00 -0.348 N ATOM 39 H LIG 1 5.893 -1.279 -2.236 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 7.293 -0.155 -3.364 0.00 0.00 +0.196 A ATOM 41 N LIG 1 8.603 -0.034 -3.370 0.00 0.00 -0.244 NA ATOM 42 C LIG 1 9.053 -0.913 -2.420 0.00 0.00 +0.133 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 4.766 1.288 2.723 0.00 0.00 +0.015 C ATOM 44 C LIG 1 6.137 1.913 3.013 0.00 0.00 +0.010 C BRANCH 43 46 ATOM 45 C LIG 1 3.486 3.289 3.721 0.00 0.00 +0.004 C ATOM 46 C LIG 1 3.684 2.373 2.517 0.00 0.00 +0.002 C ENDBRANCH 43 46 ENDBRANCH 26 43 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 47 ATOM 47 C LIG 1 2.457 -3.187 -0.557 0.00 0.00 +0.009 C ATOM 48 C LIG 1 3.035 -3.392 -1.959 0.00 0.00 +0.009 C ATOM 49 C LIG 1 3.386 -3.819 0.484 0.00 0.00 +0.009 C ENDBRANCH 21 47 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 9 50 ATOM 50 C LIG 1 -5.352 -0.025 -0.833 0.00 0.00 +0.167 C BRANCH 50 51 ATOM 51 N LIG 1 -6.791 -0.124 -0.574 0.00 0.00 -0.269 N ATOM 52 H LIG 1 -7.399 0.551 -1.020 0.00 0.00 +0.153 HD ATOM 53 C LIG 1 -7.251 -0.525 0.644 0.00 0.00 +0.401 C ATOM 54 O LIG 1 -6.569 -1.046 1.511 0.00 0.00 -0.226 OA BRANCH 53 55 ATOM 55 O LIG 1 -8.556 -0.189 0.746 0.00 0.00 -0.445 OA BRANCH 55 56 ATOM 56 C LIG 1 -9.256 -0.351 2.007 0.00 0.00 +0.107 C ATOM 57 C LIG 1 -10.701 0.082 1.708 0.00 0.00 +0.055 C ATOM 58 C LIG 1 -9.277 -1.812 2.464 0.00 0.00 +0.055 C ATOM 59 C LIG 1 -8.676 0.582 3.072 0.00 0.00 +0.055 C ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 BRANCH 50 60 ATOM 60 C LIG 1 -5.080 0.068 -2.343 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 -5.479 -1.142 -3.157 0.00 0.00 -0.045 A ATOM 62 C LIG 1 -6.181 -0.973 -4.360 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -6.563 -2.076 -5.131 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -6.240 -3.365 -4.712 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -5.526 -3.549 -3.532 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -5.136 -2.445 -2.765 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 50 60 ENDBRANCH 9 50 TORSDOF 20