REMARK Name = LIG000847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 1.833 0.483 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -0.313 0.739 0.389 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.778 0.750 -0.489 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.040 1.865 -1.292 0.00 0.00 -0.039 A ATOM 5 C LIG 1 0.179 2.964 -1.206 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.909 2.945 -0.328 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.993 2.704 2.528 0.00 0.00 +0.129 C ATOM 8 N LIG 1 -2.291 1.885 1.347 0.00 0.00 -0.331 N BRANCH 8 9 ATOM 9 C LIG 1 -2.989 0.621 1.649 0.00 0.00 +0.133 C BRANCH 9 10 ATOM 10 C LIG 1 -3.648 0.003 0.405 0.00 0.00 +0.178 C BRANCH 10 11 ATOM 11 O LIG 1 -4.500 -1.089 0.771 0.00 0.00 -0.376 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.856 -0.710 1.022 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 -6.662 -0.470 -0.263 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 -6.565 -1.509 -1.241 0.00 0.00 -0.376 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.992 -2.809 -0.829 0.00 0.00 +0.174 C BRANCH 15 16 ATOM 16 C LIG 1 -8.504 -2.893 -0.571 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 N LIG 1 -9.288 -2.427 -1.720 0.00 0.00 -0.328 NA ATOM 18 H LIG 1 -9.102 -3.041 -2.514 0.00 0.00 +0.118 HD ATOM 19 H LIG 1 -8.897 -1.527 -2.010 0.00 0.00 +0.118 HD ENDBRANCH 16 17 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 1 8 BRANCH 4 20 ATOM 20 C LIG 1 2.208 1.872 -2.250 0.00 0.00 +0.131 C BRANCH 20 21 ATOM 21 C LIG 1 3.169 3.025 -2.013 0.00 0.00 +0.223 C ATOM 22 N LIG 1 4.173 2.959 -1.098 0.00 0.00 -0.263 N ATOM 23 H LIG 1 4.718 3.803 -0.996 0.00 0.00 +0.157 HD ATOM 24 O LIG 1 3.046 4.080 -2.648 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 4.510 1.895 -0.315 0.00 0.00 +0.189 A ATOM 26 S LIG 1 5.800 2.193 0.763 0.00 0.00 -0.024 S ATOM 27 C LIG 1 5.623 0.569 1.286 0.00 0.00 +0.160 A ATOM 28 N LIG 1 4.659 -0.092 0.681 0.00 0.00 -0.133 NA ATOM 29 N LIG 1 4.018 0.682 -0.267 0.00 0.00 -0.125 NA BRANCH 27 30 ATOM 30 S LIG 1 6.623 -0.137 2.530 0.00 0.00 -0.092 S BRANCH 30 31 ATOM 31 C LIG 1 6.595 -1.887 2.049 0.00 0.00 +0.113 C BRANCH 31 32 ATOM 32 C LIG 1 7.436 -2.178 0.838 0.00 0.00 -0.019 A ATOM 33 C LIG 1 8.823 -2.244 0.924 0.00 0.00 +0.115 A ATOM 34 N LIG 1 9.640 -2.498 -0.123 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 9.049 -2.696 -1.320 0.00 0.00 +0.111 A ATOM 36 C LIG 1 7.679 -2.649 -1.518 0.00 0.00 +0.020 A ATOM 37 C LIG 1 6.863 -2.384 -0.422 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 16