REMARK Name = LIG000359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 -0.059 1.778 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.049 1.135 1.022 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.133 0.729 0.025 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.032 -0.260 0.615 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.422 -0.201 0.601 0.00 0.00 +0.216 C ATOM 6 O LIG 1 4.112 -1.126 1.031 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.411 -1.476 1.134 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.115 -1.399 1.179 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.049 1.070 0.046 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 5.577 1.106 0.124 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 6.097 1.259 1.560 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 7.589 1.599 1.615 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 8.384 0.549 0.993 0.00 0.00 -0.344 N ATOM 14 H LIG 1 8.038 -0.391 1.183 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 9.777 0.626 0.964 0.00 0.00 +0.028 A ATOM 16 C LIG 1 10.493 -0.509 0.546 0.00 0.00 +0.036 A ATOM 17 C LIG 1 11.867 -0.412 0.423 0.00 0.00 +0.051 A ATOM 18 C LIG 1 12.856 -1.407 0.015 0.00 0.00 +0.255 C ATOM 19 N LIG 1 14.074 -0.787 0.039 0.00 0.00 -0.222 N ATOM 20 C LIG 1 13.962 0.518 0.437 0.00 0.00 +0.254 C ATOM 21 O LIG 1 14.830 1.363 0.554 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 12.596 -2.561 -0.264 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 12.543 0.761 0.681 0.00 0.00 +0.050 A ATOM 24 C LIG 1 11.884 1.906 1.071 0.00 0.00 +0.015 A ATOM 25 C LIG 1 10.490 1.829 1.196 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 15.347 -1.416 -0.278 0.00 0.00 +0.171 C ATOM 27 C LIG 1 15.614 -2.545 0.717 0.00 0.00 +0.240 C ATOM 28 O LIG 1 15.551 -2.385 1.935 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 15.909 -3.777 0.192 0.00 0.00 -0.255 N ATOM 30 H LIG 1 16.096 -4.503 0.870 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 15.593 -4.238 -1.059 0.00 0.00 +0.219 C ATOM 32 O LIG 1 15.696 -5.432 -1.331 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 15.062 -3.232 -2.050 0.00 0.00 +0.098 C ATOM 34 C LIG 1 15.524 -1.820 -1.741 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 -2.102 0.051 1.867 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -2.697 -0.177 0.581 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -5.860 2.393 -0.523 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -4.699 2.250 -1.298 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -3.661 1.385 -0.910 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -3.751 0.652 0.282 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -4.922 0.750 1.043 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -5.214 -0.217 2.445 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -5.946 1.625 0.655 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -6.815 4.606 0.028 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.001 3.373 -0.894 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -6.914 3.904 -2.349 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -8.389 2.703 -0.760 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -9.413 3.230 0.041 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -10.662 2.604 0.118 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -10.930 1.441 -0.604 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -9.923 0.895 -1.393 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -8.671 1.521 -1.472 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -12.192 0.951 -0.435 0.00 0.00 -0.492 OA BRANCH 53 54 ATOM 54 C LIG 1 -12.635 -0.126 -1.262 0.00 0.00 +0.235 C BRANCH 54 55 ATOM 55 C LIG 1 -12.344 -1.447 -0.581 0.00 0.00 +0.058 C ATOM 56 C LIG 1 -13.130 -1.722 0.718 0.00 0.00 +0.117 C ATOM 57 N LIG 1 -13.406 -3.116 0.243 0.00 0.00 -0.181 NA ATOM 58 C LIG 1 -13.094 -2.671 -1.149 0.00 0.00 +0.117 C BRANCH 57 59 ATOM 59 S LIG 1 -14.790 -3.980 0.694 0.00 0.00 +0.029 S ATOM 60 O LIG 1 -15.891 -3.491 -0.110 0.00 0.00 -0.158 OA ATOM 61 O LIG 1 -14.855 -3.987 2.138 0.00 0.00 -0.158 OA ATOM 62 C LIG 1 -14.364 -5.615 0.138 0.00 0.00 +0.215 C ENDBRANCH 57 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 63 ATOM 63 C LIG 1 -2.502 1.292 -1.751 0.00 0.00 +0.103 C ATOM 64 N LIG 1 -1.565 1.264 -2.436 0.00 0.00 -0.191 NA ENDBRANCH 39 63 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 17