REMARK Name = LIG000522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 0.635 -1.356 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.411 0.956 -0.615 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.317 0.130 -0.812 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -1.310 -0.794 -0.399 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.424 2.135 -0.951 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.606 0.235 0.031 0.00 0.00 +0.324 C BRANCH 6 7 ATOM 7 O LIG 1 -4.758 1.009 0.314 0.00 0.00 -0.481 OA BRANCH 7 9 ATOM 8 C LIG 1 -6.686 2.192 -0.374 0.00 0.00 +0.151 A ATOM 9 C LIG 1 -5.571 1.408 -0.709 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -5.378 1.073 -2.054 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -6.276 1.508 -3.035 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -7.376 2.284 -2.681 0.00 0.00 +0.020 A ATOM 13 BR LIG 1 -8.588 2.857 -4.011 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 -7.588 2.634 -1.354 0.00 0.00 +0.047 A BRANCH 8 15 ATOM 15 S LIG 1 -7.003 2.638 1.319 0.00 0.00 +0.076 S ATOM 16 O LIG 1 -8.216 3.433 1.347 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -5.783 3.151 1.902 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 N LIG 1 -7.330 1.145 2.061 0.00 0.00 -0.213 N ATOM 19 H LIG 1 -6.445 0.644 2.197 0.00 0.00 +0.174 HD BRANCH 18 21 ATOM 20 C LIG 1 -8.031 -0.964 1.034 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -8.370 0.321 1.512 0.00 0.00 +0.090 A ATOM 22 C LIG 1 -9.694 0.783 1.484 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -10.677 -0.048 0.926 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.307 -1.290 0.448 0.00 0.00 +0.171 A ATOM 25 O LIG 1 -11.402 -1.928 -0.042 0.00 0.00 -0.354 OA ATOM 26 N LIG 1 -12.515 -1.119 0.107 0.00 0.00 -0.082 NA ATOM 27 C LIG 1 -12.072 0.006 0.685 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -13.010 1.104 1.000 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.009 -1.797 0.478 0.00 0.00 +0.097 A BRANCH 20 31 ATOM 30 C LIG 1 -6.332 -2.611 0.754 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -6.704 -1.299 1.159 0.00 0.00 -0.493 OA ENDBRANCH 20 31 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 8 15 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 0.842 1.167 -0.251 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 2.200 1.648 -0.776 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 3.329 0.616 -0.676 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 3.082 -0.659 -1.473 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 4.239 -1.525 -1.463 0.00 0.00 -0.313 N ATOM 37 H LIG 1 5.157 -1.121 -1.638 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.124 -2.894 -1.575 0.00 0.00 +0.251 C ATOM 39 O LIG 1 3.050 -3.489 -1.579 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 5.461 -3.623 -1.732 0.00 0.00 +0.324 C BRANCH 40 41 ATOM 41 O LIG 1 6.567 -2.958 -1.139 0.00 0.00 -0.482 OA BRANCH 41 42 ATOM 42 C LIG 1 6.662 -2.939 0.217 0.00 0.00 +0.134 A ATOM 43 C LIG 1 7.539 -2.025 0.773 0.00 0.00 +0.091 A ATOM 44 C LIG 1 8.368 -0.988 0.152 0.00 0.00 +0.258 C ATOM 45 N LIG 1 9.079 -0.397 1.161 0.00 0.00 -0.222 N ATOM 46 C LIG 1 8.709 -0.880 2.385 0.00 0.00 +0.255 C ATOM 47 O LIG 1 9.088 -0.538 3.489 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 8.361 -0.698 -1.029 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 7.735 -1.940 2.139 0.00 0.00 +0.053 A ATOM 50 C LIG 1 7.069 -2.754 3.033 0.00 0.00 +0.014 A ATOM 51 C LIG 1 6.172 -3.678 2.501 0.00 0.00 +0.004 A ATOM 52 C LIG 1 5.970 -3.771 1.107 0.00 0.00 +0.046 A BRANCH 45 53 ATOM 53 C LIG 1 9.940 0.764 1.000 0.00 0.00 +0.171 C ATOM 54 C LIG 1 9.081 2.004 0.729 0.00 0.00 +0.240 C ATOM 55 O LIG 1 7.898 2.102 1.048 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 9.739 3.068 0.150 0.00 0.00 -0.255 N ATOM 57 H LIG 1 9.180 3.895 -0.019 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 11.017 3.098 -0.350 0.00 0.00 +0.219 C ATOM 59 O LIG 1 11.461 4.101 -0.901 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 11.859 1.860 -0.133 0.00 0.00 +0.098 C ATOM 61 C LIG 1 10.997 0.608 -0.091 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 17