REMARK Name = BDB044524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.192 -2.264 -0.432 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.906 -1.062 -0.009 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.353 -0.507 -0.742 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.824 -0.522 1.255 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.347 -1.128 2.212 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.393 0.917 1.356 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.855 0.886 1.344 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.317 0.757 2.232 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.566 0.717 0.179 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.998 0.551 -0.904 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.100 0.879 0.268 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -6.647 0.463 -1.023 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -5.987 0.031 -1.668 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -7.841 0.941 -1.507 0.00 0.00 +0.214 C ATOM 15 O LIG 1 -8.591 1.651 -0.847 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.136 0.458 -2.917 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 -9.389 1.092 -3.539 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -9.150 2.557 -3.913 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -9.812 0.304 -4.781 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -6.789 0.206 1.468 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.648 -1.295 1.570 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.442 -2.135 0.776 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.354 -3.522 0.895 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.474 -4.086 1.815 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.679 -3.264 2.610 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.764 -1.876 2.490 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -1.859 1.611 2.623 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -1.947 3.152 2.612 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -3.382 3.679 2.596 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -1.213 3.711 3.836 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.078 -1.880 -1.241 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 -0.314 -1.125 -2.400 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 0.488 -1.064 -2.961 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 1.077 -1.062 -0.416 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 3.302 -0.118 -0.501 0.00 0.00 -0.304 N ATOM 36 H LIG 1 3.150 0.152 0.468 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.357 -0.835 -1.192 0.00 0.00 +0.216 C ATOM 38 O LIG 1 2.520 -1.219 -2.346 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 4.571 0.276 -1.102 0.00 0.00 +0.156 C ATOM 40 C LIG 1 4.378 1.437 -2.074 0.00 0.00 +0.038 C BRANCH 39 43 ATOM 41 N LIG 1 6.849 0.816 -0.372 0.00 0.00 -0.308 N ATOM 42 H LIG 1 7.000 1.007 -1.359 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.537 0.673 0.029 0.00 0.00 +0.233 C ATOM 44 O LIG 1 5.153 0.849 1.186 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 7.886 1.389 0.492 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 9.106 1.782 -0.386 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 8.593 2.492 -1.534 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 9.364 2.683 -2.111 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 10.111 2.664 0.356 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 11.353 2.840 -0.477 0.00 0.00 +0.309 C ATOM 51 O LIG 1 11.371 2.781 -1.701 0.00 0.00 -0.251 OA BRANCH 50 53 ATOM 52 C LIG 1 13.644 3.309 -0.399 0.00 0.00 +0.280 C ATOM 53 O LIG 1 12.426 3.099 0.316 0.00 0.00 -0.468 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C LIG 1 8.237 0.481 1.694 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 9.090 -0.775 1.412 0.00 0.00 -0.015 C ATOM 56 C LIG 1 9.412 -1.483 2.734 0.00 0.00 +0.007 C ATOM 57 C LIG 1 8.412 -1.763 0.463 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 41 45 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -2.116 -3.148 -1.294 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 -3.327 -3.740 -0.547 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -4.232 -4.477 -1.540 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -2.896 -4.700 0.566 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 27