REMARK Name = LIG001015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.279 0.218 -1.241 0.00 0.00 +0.191 A ATOM 2 N LIG 1 -3.895 -0.962 -1.092 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 -3.103 -1.915 -0.565 0.00 0.00 +0.118 A ATOM 4 C LIG 1 -1.781 -1.698 -0.232 0.00 0.00 +0.124 A ATOM 5 N LIG 1 -1.340 -2.879 0.291 0.00 0.00 -0.272 N ATOM 6 H LIG 1 -0.424 -3.081 0.675 0.00 0.00 +0.189 HD ATOM 7 N LIG 1 -2.261 -3.863 0.287 0.00 0.00 -0.176 NA ATOM 8 C LIG 1 -1.192 -0.464 -0.437 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -3.345 -3.264 -0.226 0.00 0.00 +0.092 A ATOM 10 N LIG 1 -1.992 0.500 -0.944 0.00 0.00 -0.205 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -4.726 -3.963 -0.448 0.00 0.00 +0.042 C ATOM 12 C LIG 1 -5.829 -3.523 0.549 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -5.472 -4.752 1.408 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -4.878 -5.389 0.138 0.00 0.00 +0.010 C ENDBRANCH 9 11 BRANCH 8 15 ATOM 15 N LIG 1 0.138 -0.211 -0.123 0.00 0.00 -0.323 N ATOM 16 H LIG 1 0.742 -1.014 -0.251 0.00 0.00 +0.148 HD BRANCH 15 17 ATOM 17 C LIG 1 0.691 1.009 -0.692 0.00 0.00 +0.138 C BRANCH 17 18 ATOM 18 C LIG 1 2.155 1.093 -0.327 0.00 0.00 -0.030 A ATOM 19 C LIG 1 3.147 0.807 -1.270 0.00 0.00 +0.006 A ATOM 20 C LIG 1 4.499 0.872 -0.917 0.00 0.00 +0.010 A ATOM 21 C LIG 1 4.910 1.211 0.386 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.899 1.495 1.321 0.00 0.00 +0.010 A ATOM 23 C LIG 1 2.544 1.432 0.974 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 6.347 1.269 0.732 0.00 0.00 +0.071 A ATOM 25 N LIG 1 7.186 1.593 -0.288 0.00 0.00 -0.255 NA ATOM 26 C LIG 1 8.509 1.665 -0.025 0.00 0.00 +0.111 A ATOM 27 C LIG 1 9.062 1.419 1.218 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.205 1.077 2.255 0.00 0.00 +0.004 A ATOM 29 C LIG 1 6.835 1.000 2.012 0.00 0.00 +0.028 A ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 8 15 BRANCH 1 30 ATOM 30 S LIG 1 -4.276 1.524 -1.930 0.00 0.00 -0.085 S BRANCH 30 31 ATOM 31 C LIG 1 -3.371 2.973 -1.299 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -4.124 4.259 -1.652 0.00 0.00 +0.089 C BRANCH 32 33 ATOM 33 N LIG 1 -3.435 5.456 -1.163 0.00 0.00 -0.329 NA ATOM 34 H LIG 1 -3.321 5.399 -0.151 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 -2.494 5.498 -1.554 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9