REMARK Name = LIG001468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.648 -0.438 -0.393 0.00 0.00 -0.306 N ATOM 2 H LIG 1 1.087 -0.962 -1.137 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.264 0.551 -0.701 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.757 1.301 0.139 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.585 0.654 -2.205 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.738 1.526 -2.462 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -3.057 1.310 -2.134 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.894 2.207 -2.278 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -1.337 2.708 -3.204 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -0.059 2.269 -3.916 0.00 0.00 +0.134 C ATOM 11 C LIG 1 0.600 1.342 -2.906 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -0.355 1.507 -5.089 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -0.865 2.080 -5.690 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -3.457 -0.049 -1.504 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 C LIG 1 -4.573 -0.804 -2.296 0.00 0.00 -0.011 C ATOM 16 C LIG 1 -4.134 -0.990 -3.763 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -4.777 -2.208 -1.686 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.934 -0.082 -2.275 0.00 0.00 +0.013 C ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 N LIG 1 -3.847 0.252 -0.129 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -4.341 1.125 0.025 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.329 -0.433 0.945 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -2.641 -1.444 0.848 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.670 0.132 2.283 0.00 0.00 +0.133 C ATOM 24 C LIG 1 -3.305 1.579 2.588 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -2.529 0.472 3.232 0.00 0.00 +0.033 C BRANCH 23 26 ATOM 26 C LIG 1 -4.877 -0.395 2.867 0.00 0.00 +0.079 C ATOM 27 N LIG 1 -5.862 -0.789 3.338 0.00 0.00 -0.195 NA ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 14 19 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.133 -0.644 0.972 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.630 -0.361 1.001 0.00 0.00 -0.027 A ATOM 30 C LIG 1 3.551 -1.139 0.283 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.919 -0.844 0.321 0.00 0.00 +0.009 A ATOM 32 C LIG 1 5.395 0.232 1.080 0.00 0.00 -0.010 A ATOM 33 C LIG 1 4.479 1.009 1.798 0.00 0.00 +0.009 A ATOM 34 C LIG 1 3.113 0.717 1.756 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 6.821 0.552 1.120 0.00 0.00 +0.042 A ATOM 36 C LIG 1 7.493 1.705 0.738 0.00 0.00 +0.053 A ATOM 37 C LIG 1 6.899 2.932 0.144 0.00 0.00 +0.067 C ATOM 38 N LIG 1 8.866 1.680 0.945 0.00 0.00 -0.252 NA ATOM 39 C LIG 1 9.212 0.526 1.467 0.00 0.00 +0.156 A ATOM 40 S LIG 1 7.945 -0.589 1.746 0.00 0.00 -0.075 S ENDBRANCH 32 35 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 0.775 -2.052 1.464 0.00 0.00 +0.122 C BRANCH 41 45 ATOM 42 C LIG 1 0.753 -3.779 4.826 0.00 0.00 +0.128 C ATOM 43 N LIG 1 0.668 -3.458 3.425 0.00 0.00 -0.318 N ATOM 44 H LIG 1 0.607 -4.215 2.757 0.00 0.00 +0.148 HD ATOM 45 C LIG 1 0.859 -2.167 2.973 0.00 0.00 +0.215 C ATOM 46 O LIG 1 1.050 -1.217 3.724 0.00 0.00 -0.276 OA ENDBRANCH 41 45 ENDBRANCH 28 41 ENDBRANCH 1 28 TORSDOF 12