REMARK Name = BDB043927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.944 -1.668 -0.126 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.178 -0.333 -0.600 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 -2.923 0.013 -0.075 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.718 -2.668 -1.033 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 -4.154 -2.448 -0.860 0.00 0.00 -0.306 N ATOM 6 H LIG 1 -4.576 -1.720 -1.415 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -4.861 -3.057 0.140 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.392 -3.897 0.900 0.00 0.00 -0.271 OA BRANCH 7 9 ATOM 9 C LIG 1 -6.294 -2.680 0.261 0.00 0.00 +0.065 C ATOM 10 C LIG 1 -6.849 -1.542 -0.184 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 -8.302 -1.192 -0.005 0.00 0.00 +0.158 C BRANCH 11 12 ATOM 12 O LIG 1 -8.875 -0.950 -1.285 0.00 0.00 -0.386 OA ATOM 13 H LIG 1 -8.393 -1.474 -1.946 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -8.570 -0.013 0.991 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 N LIG 1 -7.539 1.032 1.026 0.00 0.00 -0.275 N ATOM 16 H LIG 1 -7.295 1.421 1.927 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 -7.192 1.830 -0.016 0.00 0.00 +0.401 C ATOM 18 O LIG 1 -7.539 1.686 -1.175 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.400 2.816 0.461 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.917 3.873 -0.409 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -5.035 3.318 -1.534 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -5.056 4.763 0.500 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -7.083 4.710 -0.953 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -9.984 0.574 0.792 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -10.405 1.498 1.914 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -10.271 2.887 1.777 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -10.651 3.740 2.813 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.171 3.214 3.994 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.312 1.835 4.141 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.928 0.979 3.106 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 C LIG 1 -2.327 -2.551 -2.524 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -2.866 -3.630 -3.495 0.00 0.00 -0.009 C ATOM 33 C LIG 1 -2.584 -5.065 -3.024 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.029 -6.091 -4.066 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.495 -5.910 -4.449 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.793 -4.480 -4.893 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.353 -3.462 -3.841 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 4 31 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 C LIG 1 -0.439 -1.930 -0.127 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 1.609 -1.591 1.094 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.022 -1.727 0.177 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 0.247 -1.359 1.100 0.00 0.00 +0.216 C ATOM 42 O LIG 1 -0.330 -0.785 2.016 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 2.480 -0.911 2.047 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 3.087 0.305 1.317 0.00 0.00 +0.234 C ATOM 45 N LIG 1 3.665 1.241 2.147 0.00 0.00 -0.310 N ATOM 46 H LIG 1 3.737 1.044 3.136 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.101 0.392 0.088 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 4.443 2.341 1.625 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 5.905 1.978 1.578 0.00 0.00 -0.030 A ATOM 50 C LIG 1 6.782 2.381 2.593 0.00 0.00 +0.005 A ATOM 51 C LIG 1 8.128 2.006 2.557 0.00 0.00 +0.005 A ATOM 52 C LIG 1 8.616 1.207 1.516 0.00 0.00 -0.030 A ATOM 53 C LIG 1 7.739 0.810 0.497 0.00 0.00 +0.005 A ATOM 54 C LIG 1 6.399 1.193 0.528 0.00 0.00 +0.005 A BRANCH 52 55 ATOM 55 C LIG 1 10.063 0.798 1.462 0.00 0.00 +0.142 C BRANCH 55 56 ATOM 56 N LIG 1 10.769 1.548 0.459 0.00 0.00 -0.277 N ATOM 57 H LIG 1 10.480 2.488 0.224 0.00 0.00 +0.152 HD ATOM 58 C LIG 1 11.953 1.130 -0.059 0.00 0.00 +0.401 C ATOM 59 O LIG 1 12.506 0.071 0.198 0.00 0.00 -0.226 OA BRANCH 58 60 ATOM 60 O LIG 1 12.425 2.076 -0.902 0.00 0.00 -0.446 OA BRANCH 60 61 ATOM 61 C LIG 1 13.658 1.719 -1.533 0.00 0.00 +0.269 C BRANCH 61 62 ATOM 62 C LIG 1 14.049 2.842 -2.458 0.00 0.00 -0.010 A ATOM 63 C LIG 1 13.843 2.736 -3.842 0.00 0.00 +0.007 A ATOM 64 C LIG 1 14.200 3.783 -4.692 0.00 0.00 +0.000 A ATOM 65 C LIG 1 14.755 4.949 -4.167 0.00 0.00 +0.000 A ATOM 66 C LIG 1 14.955 5.071 -2.793 0.00 0.00 +0.000 A ATOM 67 C LIG 1 14.600 4.023 -1.942 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 68 ATOM 68 C LIG 1 3.608 -1.839 2.520 0.00 0.00 +0.034 C BRANCH 68 70 ATOM 69 C LIG 1 2.386 -2.753 4.566 0.00 0.00 +0.007 C ATOM 70 C LIG 1 3.128 -3.096 3.275 0.00 0.00 -0.015 C ATOM 71 C LIG 1 4.327 -3.997 3.590 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 43 68 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 27