REMARK Name = BDB043595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.743 0.344 1.242 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.559 0.297 0.589 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.639 0.818 -0.276 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.399 -0.783 0.750 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -1.146 -1.719 1.503 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.641 -0.722 -0.131 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -2.282 -1.398 -1.469 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -3.371 -1.312 -2.523 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -3.686 -0.106 -3.214 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -4.764 -0.112 -4.137 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -5.120 1.066 -4.815 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -4.426 2.255 -4.601 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.359 2.277 -3.714 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.479 -1.294 -4.373 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.150 -2.473 -3.711 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.991 1.112 -3.036 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.106 -2.481 -2.794 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.838 -1.384 0.577 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -4.357 -0.543 1.735 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -5.167 0.613 1.542 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -5.571 1.361 2.678 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -6.359 2.513 2.520 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -6.754 2.946 1.256 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.372 2.226 0.133 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.180 0.951 3.961 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -4.391 -0.182 4.140 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.596 1.074 0.275 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -3.982 -0.921 3.037 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.792 -0.141 0.223 0.00 0.00 +0.234 C ATOM 30 N LIG 1 2.982 -0.553 0.780 0.00 0.00 -0.308 N ATOM 31 H LIG 1 3.025 -0.731 1.779 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 1.601 -0.099 -0.993 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 4.044 -1.181 -0.018 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 5.394 -0.885 0.696 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 5.376 -1.359 2.048 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.588 -2.319 2.022 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 6.671 -1.283 -0.056 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 7.091 -2.734 0.110 0.00 0.00 +0.240 C ATOM 39 N LIG 1 8.199 -3.126 -0.645 0.00 0.00 -0.184 N ATOM 40 C LIG 1 8.460 -2.632 -1.984 0.00 0.00 +0.166 C ATOM 41 O LIG 1 6.532 -3.463 0.932 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 O LIG 1 8.336 -4.546 -0.641 0.00 0.00 -0.281 OA ATOM 43 C LIG 1 9.399 -4.894 0.242 0.00 0.00 +0.227 C ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 C LIG 1 3.690 -2.670 -0.224 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 4.149 -3.259 -1.573 0.00 0.00 -0.015 C ATOM 46 C LIG 1 4.074 -4.787 -1.529 0.00 0.00 +0.007 C ATOM 47 C LIG 1 3.303 -2.740 -2.740 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 33 44 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 48 ATOM 48 C LIG 1 1.076 1.773 1.692 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 0.048 2.306 2.696 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C LIG 1 0.321 3.733 3.179 0.00 0.00 +0.019 C BRANCH 50 51 ATOM 51 C LIG 1 0.424 4.796 2.082 0.00 0.00 +0.103 C BRANCH 51 52 ATOM 52 N LIG 1 -0.619 4.708 1.075 0.00 0.00 -0.327 N ATOM 53 H LIG 1 -0.359 4.293 0.187 0.00 0.00 +0.148 HD BRANCH 52 54 ATOM 54 C LIG 1 -1.920 5.095 1.115 0.00 0.00 +0.130 C ATOM 55 S LIG 1 -2.835 4.847 -0.260 0.00 0.00 -0.019 S BRANCH 54 57 ATOM 56 C LIG 1 -3.714 6.054 2.563 0.00 0.00 +0.127 C ATOM 57 N LIG 1 -2.346 5.675 2.272 0.00 0.00 -0.330 N ATOM 58 H LIG 1 -1.741 5.582 3.072 0.00 0.00 +0.147 HD ENDBRANCH 54 57 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 22