REMARK Name = LIG000010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 -1.218 -2.105 0.00 0.00 +0.251 C ATOM 2 N LIG 1 0.416 -1.236 -2.045 0.00 0.00 -0.312 N ATOM 3 H LIG 1 0.882 -0.345 -1.921 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.627 -2.131 -2.592 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.592 0.039 -1.479 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.995 0.182 -1.636 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -5.205 -0.146 -0.887 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -3.832 -0.488 -0.768 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -3.404 -1.444 0.163 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -4.394 -1.996 0.975 0.00 0.00 +0.171 A ATOM 11 C LIG 1 -5.735 -1.667 0.914 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.328 -2.468 1.924 0.00 0.00 +0.088 A ATOM 13 N LIG 1 -5.415 -3.218 2.557 0.00 0.00 -0.082 NA ATOM 14 C LIG 1 -7.754 -2.533 2.319 0.00 0.00 +0.070 C ATOM 15 O LIG 1 -4.203 -2.925 1.949 0.00 0.00 -0.354 OA ATOM 16 C LIG 1 -6.160 -0.713 -0.027 0.00 0.00 +0.041 A BRANCH 7 17 ATOM 17 N LIG 1 -5.522 0.896 -1.819 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -4.771 1.157 -2.462 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 -7.053 1.210 -2.427 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -7.743 -0.057 -2.555 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -6.846 2.094 -3.556 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -9.237 2.301 -1.137 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -7.838 2.187 -1.161 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -7.047 2.830 -0.196 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -7.659 3.563 0.815 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -6.602 4.420 2.124 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -9.044 3.668 0.868 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -9.830 3.043 -0.107 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -11.350 1.848 -2.174 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -9.935 1.693 -2.141 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 1.161 -2.278 -2.731 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 2.571 -2.435 -2.176 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 2.567 -3.089 -0.792 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 N LIG 1 3.932 -3.269 -0.296 0.00 0.00 -0.344 N ATOM 35 H LIG 1 4.460 -3.940 -0.850 0.00 0.00 +0.146 HD BRANCH 34 36 ATOM 36 C LIG 1 4.702 -2.187 0.135 0.00 0.00 +0.028 A ATOM 37 C LIG 1 6.102 -2.314 0.111 0.00 0.00 +0.036 A ATOM 38 C LIG 1 6.866 -1.264 0.584 0.00 0.00 +0.051 A ATOM 39 C LIG 1 8.316 -1.102 0.649 0.00 0.00 +0.255 C ATOM 40 N LIG 1 8.551 0.111 1.242 0.00 0.00 -0.222 N ATOM 41 C LIG 1 7.382 0.776 1.496 0.00 0.00 +0.254 C ATOM 42 O LIG 1 7.214 1.898 1.934 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 9.118 -1.917 0.236 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 6.297 -0.119 1.101 0.00 0.00 +0.050 A ATOM 45 C LIG 1 4.931 0.037 1.177 0.00 0.00 +0.015 A ATOM 46 C LIG 1 4.138 -1.016 0.699 0.00 0.00 +0.024 A BRANCH 40 47 ATOM 47 C LIG 1 9.879 0.695 1.333 0.00 0.00 +0.171 C ATOM 48 C LIG 1 10.085 1.663 0.163 0.00 0.00 +0.240 C ATOM 49 O LIG 1 9.440 1.624 -0.883 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 11.106 2.574 0.318 0.00 0.00 -0.255 N ATOM 51 H LIG 1 11.249 3.209 -0.456 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 11.822 2.848 1.456 0.00 0.00 +0.219 C ATOM 53 O LIG 1 12.639 3.763 1.486 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 11.594 1.931 2.635 0.00 0.00 +0.098 C ATOM 55 C LIG 1 10.168 1.402 2.654 0.00 0.00 +0.041 C ENDBRANCH 40 47 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 13