REMARK Name = LIG000962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 -0.604 -0.738 0.00 0.00 +0.227 C ATOM 2 N LIG 1 0.840 -1.599 0.027 0.00 0.00 -0.312 N ATOM 3 H LIG 1 0.312 -2.434 0.238 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.771 0.503 -0.875 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.053 -1.354 0.787 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 1.804 -0.505 2.035 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 2.964 -0.510 2.868 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 3.544 0.782 3.058 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 4.233 1.330 1.802 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 5.246 0.474 1.270 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 6.346 0.253 2.152 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 7.537 -0.229 1.326 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 8.664 -0.633 2.112 0.00 0.00 -0.368 OA BRANCH 13 14 ATOM 14 C LIG 1 9.386 0.442 2.709 0.00 0.00 +0.255 C BRANCH 14 15 ATOM 15 C LIG 1 10.149 1.327 1.715 0.00 0.00 +0.239 C ATOM 16 N LIG 1 10.680 0.629 0.652 0.00 0.00 -0.309 N ATOM 17 H LIG 1 10.367 -0.332 0.534 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 10.281 2.538 1.866 0.00 0.00 -0.273 OA BRANCH 16 19 ATOM 19 C LIG 1 11.198 1.336 -0.491 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 11.683 0.385 -1.546 0.00 0.00 -0.025 A ATOM 21 C LIG 1 13.022 0.041 -1.683 0.00 0.00 -0.013 A ATOM 22 C LIG 1 14.218 0.468 -0.891 0.00 0.00 +0.145 C ATOM 23 N LIG 1 15.322 -0.167 -1.602 0.00 0.00 -0.282 N ATOM 24 C LIG 1 14.874 -1.017 -2.601 0.00 0.00 +0.248 C ATOM 25 O LIG 1 15.534 -1.761 -3.300 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 13.420 -0.856 -2.677 0.00 0.00 +0.042 A ATOM 27 C LIG 1 12.535 -1.454 -3.553 0.00 0.00 +0.013 A ATOM 28 C LIG 1 11.186 -1.131 -3.418 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.766 -0.224 -2.427 0.00 0.00 +0.005 A BRANCH 23 30 ATOM 30 C LIG 1 16.682 -0.241 -1.082 0.00 0.00 +0.163 C ATOM 31 C LIG 1 16.786 -1.131 0.168 0.00 0.00 +0.240 C ATOM 32 O LIG 1 15.910 -1.906 0.547 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 17.963 -1.017 0.872 0.00 0.00 -0.255 N ATOM 34 H LIG 1 18.039 -1.608 1.690 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 18.865 0.015 0.808 0.00 0.00 +0.219 C ATOM 36 O LIG 1 19.756 0.129 1.643 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 18.718 0.974 -0.351 0.00 0.00 +0.098 C ATOM 38 C LIG 1 17.262 1.133 -0.759 0.00 0.00 +0.041 C ENDBRANCH 23 30 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 39 ATOM 39 C LIG 1 -1.081 -1.006 -1.374 0.00 0.00 +0.180 C BRANCH 39 43 ATOM 40 N LIG 1 -4.926 -0.550 0.174 0.00 0.00 -0.326 N ATOM 41 C LIG 1 -4.689 0.161 -1.095 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.379 -0.330 -1.756 0.00 0.00 +0.104 C ATOM 43 N LIG 1 -2.172 -0.119 -0.930 0.00 0.00 -0.291 NA ATOM 44 C LIG 1 -2.475 -0.214 0.513 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -3.735 -1.030 0.890 0.00 0.00 +0.120 C BRANCH 40 49 ATOM 46 C LIG 1 -8.741 -0.982 1.879 0.00 0.00 +0.125 A ATOM 47 N LIG 1 -7.721 -1.737 2.327 0.00 0.00 -0.238 NA ATOM 48 C LIG 1 -6.503 -1.573 1.743 0.00 0.00 +0.136 A ATOM 49 C LIG 1 -6.190 -0.673 0.722 0.00 0.00 +0.048 A ATOM 50 C LIG 1 -7.272 0.097 0.299 0.00 0.00 +0.028 A ATOM 51 C LIG 1 -8.541 -0.052 0.873 0.00 0.00 +0.045 A BRANCH 46 52 ATOM 52 N LIG 1 -9.954 -1.193 2.511 0.00 0.00 -0.268 N ATOM 53 H LIG 1 -9.892 -1.888 3.238 0.00 0.00 +0.156 HD BRANCH 52 62 ATOM 54 C LIG 1 -15.634 0.189 0.038 0.00 0.00 +0.085 A ATOM 55 C LIG 1 -14.561 0.632 -0.901 0.00 0.00 +0.264 A ATOM 56 O LIG 1 -14.889 1.091 -1.993 0.00 0.00 -0.267 OA ATOM 57 N LIG 1 -13.242 0.513 -0.489 0.00 0.00 -0.289 N ATOM 58 C LIG 1 -12.907 -0.127 0.739 0.00 0.00 +0.149 A ATOM 59 C LIG 1 -13.924 -0.564 1.570 0.00 0.00 +0.040 A ATOM 60 C LIG 1 -13.481 -1.213 2.707 0.00 0.00 +0.126 A ATOM 61 N LIG 1 -12.185 -1.413 3.018 0.00 0.00 -0.222 NA ATOM 62 C LIG 1 -11.270 -0.939 2.167 0.00 0.00 +0.222 A ATOM 63 N LIG 1 -11.599 -0.296 1.039 0.00 0.00 -0.196 NA ATOM 64 C LIG 1 -15.345 -0.358 1.237 0.00 0.00 -0.023 A ATOM 65 C LIG 1 -16.371 -0.766 2.266 0.00 0.00 +0.045 C BRANCH 57 66 ATOM 66 C LIG 1 -12.148 0.899 -1.398 0.00 0.00 +0.092 C ATOM 67 C LIG 1 -12.233 2.338 -1.952 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -12.213 2.204 -3.472 0.00 0.00 +0.002 C ATOM 69 C LIG 1 -11.494 0.888 -3.722 0.00 0.00 +0.002 C ATOM 70 C LIG 1 -12.033 -0.018 -2.627 0.00 0.00 +0.025 C ENDBRANCH 57 66 BRANCH 54 72 ATOM 71 C LIG 1 -17.506 1.699 -0.888 0.00 0.00 +0.092 C ATOM 72 C LIG 1 -17.057 0.347 -0.393 0.00 0.00 +0.166 C ATOM 73 O LIG 1 -17.838 -0.605 -0.337 0.00 0.00 -0.292 OA ENDBRANCH 54 72 ENDBRANCH 52 62 ENDBRANCH 46 52 ENDBRANCH 40 49 ENDBRANCH 39 43 ENDBRANCH 1 39 TORSDOF 21