REMARK Name = BDB043328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 -2.301 -0.135 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.824 -1.801 -0.374 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.963 -2.806 -0.288 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.605 -1.342 0.074 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.440 -0.223 0.564 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.077 -1.062 -0.127 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.108 0.285 -0.894 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.852 1.425 -0.158 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.062 2.004 1.032 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.893 2.897 0.615 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.331 3.993 -0.351 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.060 3.413 -1.559 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.245 2.552 -1.130 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.246 -1.994 -0.560 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.000 -3.318 -0.035 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.857 -3.787 -0.105 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.680 -1.566 -0.168 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.556 -2.578 -0.694 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.599 -2.464 -1.661 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.904 -1.487 1.354 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.461 -1.811 1.408 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.274 -0.947 1.832 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.504 0.508 1.424 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.797 -1.534 0.175 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.637 -0.583 0.498 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.036 -1.903 -0.264 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.300 -2.971 -0.795 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.062 -0.853 -0.049 0.00 0.00 +0.091 C ATOM 29 C LIG 1 4.101 0.268 -1.064 0.00 0.00 +0.091 C ATOM 30 C LIG 1 5.284 -0.665 -0.929 0.00 0.00 +0.018 C BRANCH 29 31 ATOM 31 C LIG 1 4.286 1.734 -0.907 0.00 0.00 +0.220 C ATOM 32 N LIG 1 4.268 2.369 0.325 0.00 0.00 -0.297 N ATOM 33 C LIG 1 4.447 1.754 1.636 0.00 0.00 +0.136 C ATOM 34 C LIG 1 4.795 2.788 2.716 0.00 0.00 +0.179 C ATOM 35 O LIG 1 3.830 3.838 2.825 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 3.275 4.248 1.568 0.00 0.00 +0.179 C ATOM 37 C LIG 1 4.100 3.824 0.348 0.00 0.00 +0.136 C ATOM 38 O LIG 1 4.378 2.378 -1.950 0.00 0.00 -0.275 OA ENDBRANCH 29 31 BRANCH 30 39 ATOM 39 C LIG 1 5.630 -1.607 -2.047 0.00 0.00 +0.040 C BRANCH 39 40 ATOM 40 C LIG 1 6.796 -1.068 -2.843 0.00 0.00 -0.047 A ATOM 41 C LIG 1 6.631 0.038 -3.690 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.712 0.546 -4.413 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.969 -0.046 -4.299 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.145 -1.146 -3.460 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.066 -1.653 -2.734 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.474 -3.601 0.666 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.131 -3.396 2.108 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.177 -3.638 2.508 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -1.296 -3.398 3.795 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.124 -2.878 4.602 0.00 0.00 -0.084 S ATOM 51 C LIG 1 0.982 -2.990 3.120 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17