REMARK Name = LIG001200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.848 -0.754 -1.163 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.863 -1.386 -0.423 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -1.029 -1.574 0.557 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.630 -0.261 -2.267 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.236 -0.768 -0.497 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -4.099 0.324 -0.752 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -5.018 1.841 -2.332 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -4.562 0.553 -2.011 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -4.646 -0.447 -2.991 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.159 -0.166 -4.261 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -5.598 1.119 -4.566 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -6.321 1.488 -6.270 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -5.520 2.130 -3.614 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -4.982 3.195 -1.172 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -4.601 4.382 -1.915 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -4.273 2.837 0.040 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -6.622 3.404 -0.781 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -7.093 3.942 -1.513 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -8.375 1.744 -1.159 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -7.356 2.260 -0.329 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -7.037 1.671 0.903 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -7.769 0.544 1.302 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -8.759 0.063 0.468 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -9.341 -1.025 1.041 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -8.749 -1.277 2.268 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -7.804 -0.336 2.414 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -6.946 -0.307 3.619 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.100 0.615 -0.767 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -9.542 1.919 -3.233 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -8.569 2.431 -2.333 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.510 -1.419 -0.889 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 1.244 -0.110 -0.602 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 2.555 0.029 -1.384 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 3.551 -1.115 -1.183 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 3.939 -1.201 0.228 0.00 0.00 -0.343 N ATOM 36 H LIG 1 4.235 -0.275 0.572 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 4.946 -2.146 0.501 0.00 0.00 +0.040 A ATOM 38 C LIG 1 6.114 -1.804 1.170 0.00 0.00 +0.070 A ATOM 39 C LIG 1 6.585 -0.507 1.659 0.00 0.00 +0.256 C ATOM 40 N LIG 1 7.822 -0.710 2.210 0.00 0.00 -0.222 N ATOM 41 C LIG 1 8.221 -2.011 2.071 0.00 0.00 +0.255 C ATOM 42 O LIG 1 9.284 -2.525 2.364 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 5.955 0.530 1.563 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 7.115 -2.724 1.435 0.00 0.00 +0.051 A ATOM 45 C LIG 1 7.013 -4.050 1.067 0.00 0.00 +0.014 A ATOM 46 C LIG 1 5.839 -4.438 0.419 0.00 0.00 +0.003 A ATOM 47 C LIG 1 4.819 -3.498 0.146 0.00 0.00 +0.024 A BRANCH 40 48 ATOM 48 C LIG 1 8.680 0.389 2.632 0.00 0.00 +0.171 C ATOM 49 C LIG 1 9.651 0.724 1.491 0.00 0.00 +0.240 C ATOM 50 O LIG 1 9.430 0.460 0.309 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 10.790 1.407 1.855 0.00 0.00 -0.255 N ATOM 52 H LIG 1 11.434 1.617 1.100 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 11.216 1.718 3.124 0.00 0.00 +0.219 C ATOM 54 O LIG 1 12.277 2.304 3.310 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 10.279 1.361 4.259 0.00 0.00 +0.098 C ATOM 56 C LIG 1 9.456 0.126 3.918 0.00 0.00 +0.041 C ENDBRANCH 40 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 14