REMARK Name = LIG000680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.015 -1.119 1.047 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.643 -1.024 0.878 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -0.287 -0.286 0.285 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.563 -2.115 1.506 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.772 0.139 0.597 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -4.184 0.111 0.731 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -6.315 -0.287 -0.181 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -4.922 -0.515 -0.249 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -4.384 -1.330 -1.253 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -5.293 -1.859 -2.168 0.00 0.00 +0.171 A ATOM 11 C LIG 1 -6.656 -1.636 -2.145 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -7.139 -2.364 -3.261 0.00 0.00 +0.088 A ATOM 13 N LIG 1 -6.143 -2.977 -3.917 0.00 0.00 -0.082 NA ATOM 14 C LIG 1 -8.538 -2.502 -3.725 0.00 0.00 +0.070 C ATOM 15 O LIG 1 -4.987 -2.662 -3.222 0.00 0.00 -0.354 OA ATOM 16 C LIG 1 -7.194 -0.828 -1.132 0.00 0.00 +0.041 A BRANCH 7 17 ATOM 17 N LIG 1 -6.811 0.551 0.868 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -6.088 1.080 1.361 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 -7.899 -0.090 1.987 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -7.737 0.654 3.219 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -7.801 -1.534 1.975 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -9.831 1.690 1.128 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -9.481 0.351 1.318 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -10.389 -0.669 1.003 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.632 -0.339 0.467 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -12.853 -1.710 0.019 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -11.977 0.993 0.245 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -11.074 2.007 0.571 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -9.361 3.461 2.530 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -8.945 2.697 1.396 0.00 0.00 -0.493 OA ENDBRANCH 22 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.203 -2.175 1.134 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 1.682 -1.806 1.227 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 2.270 -1.392 -0.127 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 3.778 -1.129 -0.074 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 4.054 0.107 0.654 0.00 0.00 -0.344 N ATOM 36 H LIG 1 3.574 0.159 1.550 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 5.376 0.557 0.777 0.00 0.00 +0.028 A ATOM 38 C LIG 1 6.409 0.170 -0.087 0.00 0.00 +0.036 A ATOM 39 C LIG 1 7.655 0.748 0.082 0.00 0.00 +0.051 A ATOM 40 C LIG 1 8.902 0.528 -0.646 0.00 0.00 +0.255 C ATOM 41 N LIG 1 9.826 1.384 -0.111 0.00 0.00 -0.222 N ATOM 42 C LIG 1 9.305 2.087 0.942 0.00 0.00 +0.254 C ATOM 43 O LIG 1 9.854 2.892 1.669 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 9.037 -0.290 -1.536 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 7.902 1.698 1.051 0.00 0.00 +0.050 A ATOM 46 C LIG 1 6.912 2.135 1.903 0.00 0.00 +0.015 A ATOM 47 C LIG 1 5.643 1.564 1.745 0.00 0.00 +0.024 A BRANCH 41 48 ATOM 48 C LIG 1 11.242 1.399 -0.443 0.00 0.00 +0.171 C ATOM 49 C LIG 1 11.919 0.166 0.166 0.00 0.00 +0.240 C ATOM 50 O LIG 1 11.466 -0.462 1.121 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 13.133 -0.178 -0.383 0.00 0.00 -0.255 N ATOM 52 H LIG 1 13.591 -0.981 0.026 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 13.728 0.342 -1.506 0.00 0.00 +0.219 C ATOM 54 O LIG 1 14.792 -0.106 -1.924 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 13.041 1.523 -2.152 0.00 0.00 +0.098 C ATOM 56 C LIG 1 11.535 1.473 -1.939 0.00 0.00 +0.041 C ENDBRANCH 41 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 14