REMARK Name = LIG000811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.194 0.443 2.465 0.00 0.00 +0.227 C ATOM 2 N LIG 1 1.744 0.160 1.233 0.00 0.00 -0.312 N ATOM 3 H LIG 1 1.152 -0.229 0.510 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.739 1.170 3.291 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.921 0.866 0.750 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 3.583 0.106 -0.399 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 2.608 -0.119 -1.429 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 3.164 -0.772 -2.577 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 3.900 0.213 -3.494 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 4.274 -0.332 -4.759 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 5.220 -1.407 -4.733 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 6.553 -1.045 -4.076 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 6.461 -1.282 -2.665 0.00 0.00 -0.376 OA BRANCH 13 14 ATOM 14 C LIG 1 7.560 -0.710 -1.956 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 C LIG 1 7.461 -1.123 -0.486 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 N LIG 1 8.357 -0.384 0.377 0.00 0.00 -0.310 N ATOM 17 H LIG 1 9.265 -0.776 0.612 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 8.090 0.917 0.748 0.00 0.00 +0.251 C ATOM 19 O LIG 1 7.072 1.518 0.409 0.00 0.00 -0.272 OA BRANCH 18 20 ATOM 20 C LIG 1 9.156 1.557 1.645 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 10.458 0.992 1.533 0.00 0.00 -0.482 OA BRANCH 21 22 ATOM 22 C LIG 1 11.227 1.354 0.467 0.00 0.00 +0.127 A ATOM 23 C LIG 1 12.519 0.856 0.463 0.00 0.00 +0.024 A ATOM 24 C LIG 1 13.207 -0.007 1.467 0.00 0.00 +0.148 C ATOM 25 N LIG 1 14.554 -0.127 0.923 0.00 0.00 -0.281 N ATOM 26 C LIG 1 14.660 0.458 -0.326 0.00 0.00 +0.248 C ATOM 27 O LIG 1 15.589 0.417 -1.105 0.00 0.00 -0.270 OA ATOM 28 C LIG 1 13.385 1.129 -0.594 0.00 0.00 +0.045 A ATOM 29 C LIG 1 13.017 1.897 -1.680 0.00 0.00 +0.013 A ATOM 30 C LIG 1 11.722 2.412 -1.685 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.833 2.144 -0.622 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 32 C LIG 1 15.525 -1.040 1.515 0.00 0.00 +0.163 C ATOM 33 C LIG 1 15.564 -2.352 0.730 0.00 0.00 +0.240 C ATOM 34 O LIG 1 14.563 -3.053 0.575 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 16.760 -2.708 0.163 0.00 0.00 -0.255 N ATOM 36 H LIG 1 16.760 -3.574 -0.358 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 17.891 -1.948 0.024 0.00 0.00 +0.219 C ATOM 38 O LIG 1 18.852 -2.376 -0.613 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 17.889 -0.575 0.643 0.00 0.00 +0.098 C ATOM 40 C LIG 1 16.904 -0.446 1.791 0.00 0.00 +0.041 C ENDBRANCH 25 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 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 41 ATOM 41 C LIG 1 -0.149 -0.255 2.730 0.00 0.00 +0.180 C BRANCH 41 45 ATOM 42 N LIG 1 -4.103 0.760 1.738 0.00 0.00 -0.326 N ATOM 43 C LIG 1 -2.999 0.467 0.809 0.00 0.00 +0.120 C ATOM 44 C LIG 1 -1.666 1.082 1.310 0.00 0.00 +0.104 C ATOM 45 N LIG 1 -1.260 0.709 2.680 0.00 0.00 -0.291 NA ATOM 46 C LIG 1 -2.406 0.228 3.474 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -3.736 0.948 3.153 0.00 0.00 +0.120 C BRANCH 42 51 ATOM 48 C LIG 1 -8.118 0.442 0.535 0.00 0.00 +0.125 A ATOM 49 N LIG 1 -7.146 -0.096 -0.229 0.00 0.00 -0.238 NA ATOM 50 C LIG 1 -5.856 0.034 0.187 0.00 0.00 +0.136 A ATOM 51 C LIG 1 -5.427 0.672 1.351 0.00 0.00 +0.048 A ATOM 52 C LIG 1 -6.462 1.231 2.099 0.00 0.00 +0.028 A ATOM 53 C LIG 1 -7.801 1.121 1.699 0.00 0.00 +0.045 A BRANCH 48 54 ATOM 54 N LIG 1 -9.402 0.239 0.069 0.00 0.00 -0.268 N ATOM 55 H LIG 1 -9.421 -0.325 -0.766 0.00 0.00 +0.156 HD BRANCH 54 64 ATOM 56 C LIG 1 -15.616 0.698 1.093 0.00 0.00 +0.085 A ATOM 57 C LIG 1 -15.325 -0.266 -0.010 0.00 0.00 +0.264 A ATOM 58 O LIG 1 -16.255 -0.926 -0.471 0.00 0.00 -0.267 OA ATOM 59 N LIG 1 -14.018 -0.355 -0.467 0.00 0.00 -0.289 N ATOM 60 C LIG 1 -12.951 0.277 0.236 0.00 0.00 +0.149 A ATOM 61 C LIG 1 -13.244 1.098 1.310 0.00 0.00 +0.040 A ATOM 62 C LIG 1 -12.129 1.605 1.948 0.00 0.00 +0.126 A ATOM 63 N LIG 1 -10.856 1.352 1.584 0.00 0.00 -0.222 NA ATOM 64 C LIG 1 -10.666 0.561 0.525 0.00 0.00 +0.222 A ATOM 65 N LIG 1 -11.684 0.028 -0.164 0.00 0.00 -0.196 NA ATOM 66 C LIG 1 -14.632 1.382 1.714 0.00 0.00 -0.023 A ATOM 67 C LIG 1 -14.851 2.423 2.784 0.00 0.00 +0.045 C BRANCH 59 68 ATOM 68 C LIG 1 -13.674 -1.265 -1.573 0.00 0.00 +0.092 C ATOM 69 C LIG 1 -13.841 -2.752 -1.238 0.00 0.00 +0.025 C ATOM 70 C LIG 1 -14.127 -3.446 -2.571 0.00 0.00 +0.002 C ATOM 71 C LIG 1 -14.185 -2.352 -3.633 0.00 0.00 +0.002 C ATOM 72 C LIG 1 -14.478 -1.072 -2.864 0.00 0.00 +0.025 C ENDBRANCH 59 68 BRANCH 56 74 ATOM 73 C LIG 1 -18.065 1.169 0.447 0.00 0.00 +0.092 C ATOM 74 C LIG 1 -17.040 0.882 1.512 0.00 0.00 +0.166 C ATOM 75 O LIG 1 -17.361 0.807 2.700 0.00 0.00 -0.292 OA ENDBRANCH 56 74 ENDBRANCH 54 64 ENDBRANCH 48 54 ENDBRANCH 42 51 ENDBRANCH 41 45 ENDBRANCH 1 41 TORSDOF 23