REMARK Name = LIG000427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.319 -3.304 0.998 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.799 -2.207 0.145 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.595 -0.888 0.487 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.953 -0.604 1.505 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.710 -2.706 -0.876 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.611 -4.229 -0.786 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.256 -4.465 0.678 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.002 -2.545 0.734 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.634 -1.687 1.145 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.165 -3.639 0.720 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.588 -4.787 0.601 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.436 -2.683 0.639 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.152 1.200 -0.193 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.816 0.332 -1.241 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.277 -0.929 -0.971 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.071 -1.349 0.352 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.400 -0.477 1.399 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.942 0.783 1.128 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.101 2.304 0.498 0.00 0.00 +0.067 C ATOM 20 C LIG 1 5.979 3.026 -0.165 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.722 2.517 -0.464 0.00 0.00 +0.042 A ATOM 22 S LIG 1 3.780 3.726 -1.247 0.00 0.00 -0.075 S ATOM 23 C LIG 1 5.098 4.811 -1.125 0.00 0.00 +0.156 A ATOM 24 N LIG 1 6.183 4.345 -0.547 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 -3.822 -4.877 -1.140 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -4.522 -4.587 -0.528 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.138 0.221 -0.450 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -1.034 0.857 -1.357 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.674 1.946 -2.249 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -0.418 -0.206 -2.288 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.102 1.514 -0.550 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.764 1.212 0.424 0.00 0.00 -0.301 N ATOM 33 H LIG 1 -2.172 1.671 1.113 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.097 1.136 0.750 0.00 0.00 +0.251 C ATOM 35 O LIG 1 -4.889 0.357 0.233 0.00 0.00 -0.272 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.519 2.123 1.792 0.00 0.00 +0.187 C ATOM 37 C LIG 1 -5.889 2.078 2.420 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -5.556 3.162 1.435 0.00 0.00 +0.053 C ATOM 39 F LIG 1 -3.502 2.586 2.633 0.00 0.00 -0.232 F ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9