@MOLECULE 4,4'-[(1z,3z)-2,3-diisocyano-1,3-butadiene-1,4-diyl]di(1,2-benzenediol) 36 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.9265 -1.9278 -0.3417 O.3 1 UNL1 -0.4445 2 O -5.9211 1.9311 0.3332 O.3 1 UNL1 -0.4447 3 O 7.1571 0.4082 0.3357 O.3 1 UNL1 -0.4898 4 O -7.1661 -0.4131 -0.2877 O.3 1 UNL1 -0.4900 5 N 1.0604 -0.2225 1.4630 N.1 1 UNL1 -0.5528 6 N -1.0608 0.2248 -1.4825 N.1 1 UNL1 -0.5519 7 C 3.1069 0.3392 -0.4787 C.ar 1 UNL1 0.0031 8 C -3.1054 -0.3398 0.4727 C.ar 1 UNL1 0.0028 9 C 1.6759 0.2858 -0.7800 C.2 1 UNL1 -0.1955 10 C -1.6723 -0.2867 0.7632 C.2 1 UNL1 -0.1944 11 C 3.8655 -0.8339 -0.5463 C.ar 1 UNL1 -0.2051 12 C -3.8614 0.8354 0.5366 C.ar 1 UNL1 -0.2049 13 C 0.7290 0.0235 0.1433 C.2 1 UNL1 0.1928 14 C -0.7288 -0.0231 -0.1633 C.2 1 UNL1 0.1921 15 C 3.6973 1.5578 -0.1438 C.ar 1 UNL1 -0.1565 16 C -3.7012 -1.5603 0.1548 C.ar 1 UNL1 -0.1564 17 C 5.2267 -0.7694 -0.2679 C.ar 1 UNL1 0.2141 18 C -5.2247 0.7701 0.2690 C.ar 1 UNL1 0.2141 19 C 5.8195 0.4628 0.0724 C.ar 1 UNL1 0.1338 20 C -5.8230 -0.4644 -0.0542 C.ar 1 UNL1 0.1343 21 C 5.0636 1.6248 0.1357 C.ar 1 UNL1 -0.2197 22 C -5.0701 -1.6285 -0.1126 C.ar 1 UNL1 -0.2200 23 C 1.3971 -0.4286 2.5803 C.1 1 UNL1 0.3486 24 C -1.3917 0.4333 -2.6011 C.1 1 UNL1 0.3473 25 H 1.4229 0.4766 -1.8263 H 1 UNL1 0.1847 26 H -1.4135 -0.4804 1.8082 H 1 UNL1 0.1851 27 H 3.4103 -1.7875 -0.8088 H 1 UNL1 0.1833 28 H -3.4026 1.7908 0.7857 H 1 UNL1 0.1833 29 H 3.0908 2.4604 -0.0954 H 1 UNL1 0.1625 30 H -3.0970 -2.4648 0.1116 H 1 UNL1 0.1625 31 H 5.5219 2.5736 0.3998 H 1 UNL1 0.1616 32 H -5.5322 -2.5798 -0.3606 H 1 UNL1 0.1616 33 H 6.8886 -1.7733 -0.1414 H 1 UNL1 0.3413 34 H -6.8810 1.7809 0.1203 H 1 UNL1 0.3414 35 H 7.5382 1.3085 0.4712 H 1 UNL1 0.3379 36 H -7.5185 -1.2867 -0.5831 H 1 UNL1 0.3381 @BOND 1 24 6 3 2 25 9 1 3 6 14 1 4 27 11 1 5 9 7 1 6 9 13 2 7 36 4 1 8 11 7 ar 9 11 17 ar 10 7 15 ar 11 32 22 1 12 1 17 1 13 1 33 1 14 4 20 1 15 17 19 ar 16 14 13 1 17 14 10 2 18 15 29 1 19 15 21 ar 20 22 20 ar 21 22 16 ar 22 20 18 ar 23 19 21 ar 24 19 3 1 25 30 16 1 26 34 2 1 27 21 31 1 28 13 5 1 29 16 8 ar 30 18 2 1 31 18 12 ar 32 3 35 1 33 8 12 ar 34 8 10 1 35 12 28 1 36 10 26 1 37 5 23 3