REMARK Name = LIG000946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -0.136 1.109 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.556 0.600 0.054 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.182 0.423 -0.874 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.246 0.197 2.279 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.140 1.909 0.282 0.00 0.00 +0.168 C ATOM 6 C LIG 1 2.512 2.567 -1.033 0.00 0.00 +0.240 C ATOM 7 O LIG 1 1.887 2.481 -2.079 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 3.668 3.250 -0.852 0.00 0.00 -0.255 N ATOM 9 H LIG 1 4.132 3.761 -1.586 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 4.311 2.875 0.282 0.00 0.00 +0.221 C ATOM 11 O LIG 1 5.436 3.230 0.594 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 3.459 1.903 1.047 0.00 0.00 +0.128 C ENDBRANCH 2 5 BRANCH 1 13 ATOM 13 C LIG 1 0.304 -1.425 0.709 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 N LIG 1 0.080 -2.254 1.911 0.00 0.00 -0.320 NA ATOM 15 H LIG 1 0.978 -2.358 2.390 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 -0.473 -1.698 2.569 0.00 0.00 +0.119 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -1.024 -1.076 0.020 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -1.815 -2.312 -0.420 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 -2.990 -2.015 -1.362 0.00 0.00 +0.015 C BRANCH 19 20 ATOM 20 C LIG 1 -4.111 -1.165 -0.761 0.00 0.00 +0.077 C BRANCH 20 21 ATOM 21 N LIG 1 -3.769 0.253 -0.719 0.00 0.00 -0.330 NA ATOM 22 H LIG 1 -4.559 0.775 -0.339 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.635 0.598 -1.669 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 8