REMARK Name = LIG000314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -0.281 0.238 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.435 -1.008 0.182 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -2.592 -0.407 0.480 0.00 0.00 +0.217 A ATOM 4 N LIG 1 -2.697 0.872 0.849 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.559 1.594 0.901 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -0.328 1.047 0.600 0.00 0.00 +0.067 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.849 -0.986 -0.095 0.00 0.00 -0.279 N ATOM 8 H LIG 1 0.614 -1.937 -0.348 0.00 0.00 +0.155 HD BRANCH 7 14 ATOM 9 C LIG 1 6.777 0.421 -0.324 0.00 0.00 -0.046 A ATOM 10 C LIG 1 5.959 -0.692 -0.579 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.572 -0.569 -0.381 0.00 0.00 +0.041 A ATOM 12 C LIG 1 3.992 0.616 0.061 0.00 0.00 +0.080 A ATOM 13 N LIG 1 2.617 0.583 0.210 0.00 0.00 -0.225 NA ATOM 14 C LIG 1 2.138 -0.596 -0.116 0.00 0.00 +0.165 A ATOM 15 C LIG 1 4.824 1.723 0.319 0.00 0.00 +0.029 A ATOM 16 S LIG 1 3.336 -1.740 -0.609 0.00 0.00 -0.052 S ATOM 17 C LIG 1 6.207 1.615 0.126 0.00 0.00 +0.006 A BRANCH 9 19 ATOM 18 C LIG 1 8.967 -0.153 0.758 0.00 0.00 +0.009 C ATOM 19 C LIG 1 8.271 0.316 -0.511 0.00 0.00 +0.032 C ENDBRANCH 9 19 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 3 20 ATOM 20 N LIG 1 -3.793 -1.104 0.432 0.00 0.00 -0.311 N ATOM 21 H LIG 1 -4.435 -0.521 0.961 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.736 -2.509 0.831 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -3.318 -3.375 -0.378 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.012 -4.729 -0.387 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -5.532 -4.584 -0.475 0.00 0.00 +0.115 C ATOM 26 C LIG 1 -6.069 -3.360 0.275 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -5.117 -2.923 1.386 0.00 0.00 +0.025 C BRANCH 25 28 ATOM 28 O LIG 1 -6.109 -5.770 0.068 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 -7.069 -5.723 -0.083 0.00 0.00 +0.210 HD ENDBRANCH 25 28 ENDBRANCH 20 22 ENDBRANCH 3 20 BRANCH 5 30 ATOM 30 C LIG 1 -1.677 3.047 1.299 0.00 0.00 +0.090 C BRANCH 30 31 ATOM 31 C LIG 1 -1.423 4.014 0.165 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -0.264 4.802 0.140 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -0.033 5.686 -0.914 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.956 5.792 -1.954 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.110 5.012 -1.941 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.344 4.127 -0.888 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8