REMARK Name = LIG001002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 0.540 -1.945 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.290 0.923 -2.007 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.153 0.478 -1.022 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.752 -0.328 -0.178 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.649 1.374 -3.345 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.500 0.890 -4.235 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.706 0.910 -3.311 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.943 0.824 -0.248 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.273 1.429 0.494 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.841 1.358 -0.858 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.539 2.525 -0.600 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.186 -0.592 -0.079 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.022 -1.379 1.774 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.934 -0.565 0.637 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.696 -0.307 0.042 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.518 -0.849 0.576 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.608 -1.664 1.712 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.848 -1.925 2.305 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.019 -0.744 4.786 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.764 -1.421 3.689 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.314 -1.662 2.397 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.554 -2.442 1.493 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.567 -2.399 2.870 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.058 -1.853 3.951 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.752 -0.449 -4.666 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.033 -0.700 -5.274 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.603 1.040 -1.010 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.801 2.357 -0.177 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.106 3.528 -0.911 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.302 2.711 -0.083 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.216 2.308 1.246 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -4.559 -0.056 -0.807 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -4.906 -0.492 -1.652 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.836 -0.704 0.372 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -4.383 -0.442 1.472 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.806 -1.839 0.219 0.00 0.00 +0.133 C ATOM 37 C LIG 1 -5.610 -3.100 1.044 0.00 0.00 +0.033 C ATOM 38 C LIG 1 -5.298 -3.123 -0.420 0.00 0.00 +0.033 C BRANCH 36 39 ATOM 39 C LIG 1 -7.160 -1.434 -0.069 0.00 0.00 +0.079 C ATOM 40 N LIG 1 -8.231 -1.098 -0.367 0.00 0.00 -0.195 NA ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10