REMARK Name = LIG001621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.839 -1.404 -0.096 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -1.490 -2.442 -0.968 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.467 -3.357 -0.655 0.00 0.00 -0.038 A ATOM 4 C LIG 1 0.192 -3.196 0.579 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.148 -2.176 1.473 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -1.157 -1.278 1.120 0.00 0.00 +0.046 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.635 -0.338 -1.497 0.00 0.00 +0.270 C ATOM 8 N LIG 1 -2.857 -0.462 -0.358 0.00 0.00 -0.280 N ATOM 9 H LIG 1 -3.000 0.246 0.349 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.532 -1.001 -2.522 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 N LIG 1 -6.303 2.033 -0.846 0.00 0.00 -0.213 N ATOM 12 C LIG 1 -5.620 0.894 -0.422 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -5.918 0.107 0.799 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -4.630 0.725 -1.383 0.00 0.00 +0.170 A ATOM 15 N LIG 1 -4.657 1.777 -2.252 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -5.600 2.614 -1.854 0.00 0.00 -0.060 NA BRANCH 11 19 ATOM 17 C LIG 1 -8.665 4.767 0.019 0.00 0.00 +0.122 A ATOM 18 C LIG 1 -7.554 4.066 -0.454 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -7.487 2.661 -0.370 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -8.588 1.944 0.127 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -9.689 2.659 0.618 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -9.725 4.058 0.571 0.00 0.00 +0.049 A BRANCH 17 24 ATOM 23 C LIG 1 -9.730 6.878 0.264 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -8.580 6.125 -0.101 0.00 0.00 -0.495 OA ENDBRANCH 17 24 BRANCH 20 25 ATOM 25 O LIG 1 -8.562 0.580 0.041 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -9.782 -0.127 0.245 0.00 0.00 +0.277 C ENDBRANCH 20 25 ENDBRANCH 11 19 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 -0.056 -4.500 -1.602 0.00 0.00 -0.013 C ATOM 28 C LIG 1 -0.270 -5.858 -0.897 0.00 0.00 +0.015 C ATOM 29 C LIG 1 1.435 -4.352 -1.977 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -0.856 -4.542 -2.924 0.00 0.00 +0.015 C ENDBRANCH 3 27 BRANCH 5 31 ATOM 31 N LIG 1 0.586 -2.012 2.669 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -0.024 -1.591 3.370 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 1.775 -1.152 2.500 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 3.014 -1.931 2.017 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 4.204 -1.075 2.060 0.00 0.00 -0.342 N ATOM 36 H LIG 1 4.035 -0.143 1.660 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 5.426 -1.584 1.610 0.00 0.00 +0.040 A ATOM 38 C LIG 1 6.416 -0.738 1.123 0.00 0.00 +0.070 A ATOM 39 C LIG 1 6.379 0.702 0.855 0.00 0.00 +0.256 C ATOM 40 N LIG 1 7.623 1.059 0.411 0.00 0.00 -0.222 N ATOM 41 C LIG 1 8.436 -0.032 0.279 0.00 0.00 +0.255 C ATOM 42 O LIG 1 9.566 -0.098 -0.165 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 5.393 1.403 0.997 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 7.675 -1.184 0.757 0.00 0.00 +0.051 A ATOM 45 C LIG 1 8.043 -2.508 0.857 0.00 0.00 +0.014 A ATOM 46 C LIG 1 7.088 -3.389 1.363 0.00 0.00 +0.003 A ATOM 47 C LIG 1 5.805 -2.930 1.744 0.00 0.00 +0.024 A BRANCH 40 48 ATOM 48 C LIG 1 7.927 2.389 -0.096 0.00 0.00 +0.171 C ATOM 49 C LIG 1 7.828 2.383 -1.625 0.00 0.00 +0.240 C ATOM 50 O LIG 1 7.169 1.567 -2.264 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 8.481 3.411 -2.268 0.00 0.00 -0.255 N ATOM 52 H LIG 1 8.406 3.419 -3.277 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 9.323 4.348 -1.722 0.00 0.00 +0.219 C ATOM 54 O LIG 1 9.883 5.183 -2.426 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 9.468 4.334 -0.217 0.00 0.00 +0.098 C ATOM 56 C LIG 1 9.286 2.931 0.342 0.00 0.00 +0.041 C ENDBRANCH 40 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 12