REMARK Name = LIG000022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.357 0.839 0.103 0.00 0.00 +0.132 A ATOM 2 C LIG 1 -1.208 1.961 0.065 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -2.429 1.832 0.707 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -3.108 3.008 0.588 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -4.028 3.164 0.972 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -2.373 3.917 -0.135 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -2.680 5.234 -0.503 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -1.740 5.938 -1.270 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.540 5.331 -1.652 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -0.251 4.012 -1.273 0.00 0.00 +0.011 A ATOM 11 N LIG 1 -2.904 0.757 1.348 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -2.042 -0.277 1.305 0.00 0.00 +0.138 A ATOM 13 C LIG 1 -1.176 3.285 -0.491 0.00 0.00 +0.012 A ATOM 14 N LIG 1 -0.818 -0.272 0.730 0.00 0.00 -0.216 NA ENDROOT BRANCH 1 15 ATOM 15 N LIG 1 0.913 0.851 -0.464 0.00 0.00 -0.326 N ATOM 16 H LIG 1 1.314 1.780 -0.458 0.00 0.00 +0.148 HD BRANCH 15 20 ATOM 17 C LIG 1 3.377 -2.493 0.613 0.00 0.00 +0.056 C ATOM 18 C LIG 1 2.144 -2.784 -0.266 0.00 0.00 +0.020 C ATOM 19 C LIG 1 1.506 -1.533 -0.873 0.00 0.00 +0.024 C ATOM 20 C LIG 1 1.886 -0.211 -0.183 0.00 0.00 +0.072 C ATOM 21 C LIG 1 2.268 -0.276 1.305 0.00 0.00 +0.024 C ATOM 22 C LIG 1 2.853 -1.613 1.764 0.00 0.00 +0.020 C BRANCH 17 24 ATOM 23 C LIG 1 4.948 -2.708 -1.252 0.00 0.00 +0.104 C ATOM 24 N LIG 1 4.504 -1.874 -0.129 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 5.656 -1.612 0.743 0.00 0.00 +0.104 C ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 1 15 BRANCH 8 26 ATOM 26 C LIG 1 -2.070 7.332 -1.658 0.00 0.00 +0.337 C ATOM 27 O LIG 1 -3.091 7.928 -1.369 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -1.105 7.916 -2.389 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 -1.458 8.812 -2.570 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 12 30 ATOM 30 C LIG 1 -2.474 -1.563 1.970 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 C LIG 1 -3.200 -2.510 1.042 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -2.480 -3.355 0.185 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.148 -4.221 -0.680 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.542 -4.248 -0.703 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.268 -3.405 0.137 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.601 -2.537 1.003 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7