REMARK Name = BDB045679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.927 -1.567 -2.478 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -4.653 -0.217 -1.789 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -3.150 -0.079 -1.435 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -2.767 -0.833 -0.149 0.00 0.00 +0.017 C ATOM 5 C LIG 1 -3.570 -0.309 1.097 0.00 0.00 +0.071 C ATOM 6 C LIG 1 -2.678 0.502 2.078 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -1.556 1.305 1.408 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -0.558 0.464 0.544 0.00 0.00 -0.013 C ATOM 9 C LIG 1 0.846 0.105 1.280 0.00 0.00 -0.004 C ATOM 10 C LIG 1 1.677 -0.870 0.383 0.00 0.00 -0.050 C ATOM 11 C LIG 1 3.227 -0.729 0.437 0.00 0.00 +0.013 C ATOM 12 C LIG 1 3.474 0.701 -0.121 0.00 0.00 +0.016 C ATOM 13 C LIG 1 2.830 1.809 0.734 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.937 1.007 -0.576 0.00 0.00 +0.033 C ATOM 15 C LIG 1 4.981 2.376 -1.296 0.00 0.00 +0.019 C ATOM 16 C LIG 1 5.982 1.032 0.551 0.00 0.00 +0.019 C ATOM 17 C LIG 1 5.370 -0.076 -1.578 0.00 0.00 +0.179 C ATOM 18 O LIG 1 6.147 0.168 -2.500 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 4.889 -1.472 -1.368 0.00 0.00 +0.092 C ATOM 20 C LIG 1 3.947 -1.741 -0.446 0.00 0.00 +0.006 C ATOM 21 C LIG 1 3.777 -1.000 1.852 0.00 0.00 +0.020 C ATOM 22 C LIG 1 1.072 -1.666 -0.531 0.00 0.00 +0.047 C ATOM 23 C LIG 1 -0.397 -1.686 -0.771 0.00 0.00 +0.160 C ATOM 24 O LIG 1 -0.843 -2.367 -1.689 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 0.582 -0.610 2.641 0.00 0.00 +0.016 C ATOM 26 C LIG 1 1.658 1.399 1.635 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -0.222 1.329 -0.712 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.780 0.555 0.645 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -1.254 -0.884 0.180 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -5.532 -0.096 -0.520 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -5.021 0.903 -2.783 0.00 0.00 +0.011 C ENDROOT BRANCH 19 32 ATOM 32 C LIG 1 5.476 -2.519 -2.134 0.00 0.00 +0.102 C ATOM 33 N LIG 1 5.922 -3.419 -2.716 0.00 0.00 -0.191 NA ENDBRANCH 19 32 BRANCH 5 34 ATOM 34 C LIG 1 -4.044 -1.530 1.906 0.00 0.00 +0.311 C ATOM 35 O LIG 1 -3.439 -2.583 2.037 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.192 -1.345 2.582 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -5.329 -2.194 3.053 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 5 34 TORSDOF 3