REMARK Name = BDB044878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.080 -1.207 0.631 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.307 -1.152 0.051 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.175 -2.160 -0.049 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.238 -0.419 0.503 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.338 0.761 0.844 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.654 -0.603 -0.103 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.361 -1.310 -1.282 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.654 -1.150 -2.649 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.486 0.332 -3.037 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.356 0.512 -4.545 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.608 0.033 -5.281 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.346 -1.093 -4.554 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.391 -1.958 -3.740 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.487 -0.761 1.202 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.573 -2.152 1.552 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.655 -2.457 1.669 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.947 0.040 2.412 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.726 1.410 2.089 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.865 1.455 1.616 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.835 -0.053 3.669 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.565 1.729 3.017 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.330 0.304 3.516 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.039 0.110 4.861 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 1.168 -0.228 0.489 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.123 0.552 1.137 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.633 0.092 -0.775 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.315 -0.546 -1.772 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.583 1.289 -0.793 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 2.730 1.897 -2.208 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 3.898 1.423 -3.044 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.998 2.268 -3.258 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.088 1.840 -4.018 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.088 0.565 -4.579 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.995 -0.278 -4.386 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.905 0.149 -3.626 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.898 0.902 -0.102 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 4.815 2.089 0.123 0.00 0.00 +0.148 C ATOM 38 O LIG 1 4.378 3.237 0.231 0.00 0.00 -0.296 OA BRANCH 37 39 ATOM 39 C LIG 1 6.305 1.791 0.255 0.00 0.00 +0.158 C BRANCH 39 40 ATOM 40 N LIG 1 6.571 1.029 1.488 0.00 0.00 -0.291 NA ATOM 41 C LIG 1 7.928 0.438 1.431 0.00 0.00 +0.113 C ATOM 42 C LIG 1 8.470 0.114 2.830 0.00 0.00 +0.175 C ATOM 43 O LIG 1 8.641 1.282 3.644 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 7.753 2.351 3.291 0.00 0.00 +0.175 C ATOM 45 C LIG 1 6.419 1.857 2.709 0.00 0.00 +0.113 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.143 -1.893 2.000 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.783 -3.061 2.185 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.461 -3.602 1.098 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -2.142 -4.663 1.480 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -2.108 -5.013 3.157 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -1.041 -3.693 3.389 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20