@MOLECULE (1r,2r,3as,5s,5ar,8s,8as,10as,10bs,10cs)-1,8-diisocyano-1,2,5,8-tetramethylhexadecahydropyrene 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 2.9623 -1.1885 1.2293 N.1 1 UNL1 -0.5520 2 N -3.7597 -1.9763 0.4686 N.1 1 UNL1 -0.5827 3 C 0.6186 0.2960 0.0614 C.3 1 UNL1 -0.1327 4 C -0.8769 0.3741 -0.3269 C.3 1 UNL1 -0.1327 5 C 1.2784 -0.9576 -0.5491 C.3 1 UNL1 -0.1491 6 C 1.3395 1.5627 -0.4384 C.3 1 UNL1 -0.1160 7 C -1.5995 -0.9022 0.1477 C.3 1 UNL1 -0.1562 8 C -1.5167 1.6264 0.3144 C.3 1 UNL1 -0.1221 9 C -0.7906 2.8985 -0.1784 C.3 1 UNL1 -0.0789 10 C 2.8012 -1.0346 -0.1827 C.3 1 UNL1 0.2808 11 C 0.7005 2.8098 0.1876 C.3 1 UNL1 -0.2993 12 C 0.5281 -2.2133 -0.0809 C.3 1 UNL1 -0.2815 13 C -3.1285 -0.8489 -0.1651 C.3 1 UNL1 0.3089 14 C -0.9427 -2.1321 -0.4942 C.3 1 UNL1 -0.2799 15 C 2.8248 1.5079 -0.0568 C.3 1 UNL1 -0.3031 16 C 3.5020 0.2767 -0.6736 C.3 1 UNL1 -0.1213 17 C -3.0104 1.6839 -0.0419 C.3 1 UNL1 -0.2801 18 C -3.7334 0.4357 0.4597 C.3 1 UNL1 -0.3190 19 C -1.3810 4.1653 0.4529 C.3 1 UNL1 -0.4569 20 C 3.4418 -2.2486 -0.8917 C.3 1 UNL1 -0.4877 21 C -3.4332 -0.9110 -1.6738 C.3 1 UNL1 -0.4803 22 C 4.9959 0.3017 -0.3406 C.3 1 UNL1 -0.4529 23 C 3.0773 -1.2966 2.3954 C.1 1 UNL1 0.2476 24 C -4.2667 -2.9058 0.9848 C.1 1 UNL1 0.2600 25 H 0.7006 0.2422 1.1722 H 1 UNL1 0.1487 26 H -0.9570 0.4507 -1.4354 H 1 UNL1 0.1423 27 H 1.2115 -0.8926 -1.6610 H 1 UNL1 0.1457 28 H 1.2474 1.6224 -1.5483 H 1 UNL1 0.1369 29 H -1.4896 -0.9779 1.2580 H 1 UNL1 0.1505 30 H -1.4111 1.5588 1.4223 H 1 UNL1 0.1413 31 H -0.8911 2.9650 -1.2869 H 1 UNL1 0.1311 32 H 0.8196 2.7887 1.2869 H 1 UNL1 0.1435 33 H 1.2289 3.7170 -0.1575 H 1 UNL1 0.1371 34 H 0.6112 -2.3243 1.0172 H 1 UNL1 0.1489 35 H 0.9843 -3.1235 -0.5121 H 1 UNL1 0.1405 36 H -1.0237 -2.0863 -1.5962 H 1 UNL1 0.1427 37 H -1.4728 -3.0536 -0.1867 H 1 UNL1 0.1453 38 H 3.3362 2.4277 -0.3962 H 1 UNL1 0.1417 39 H 2.9370 1.4908 1.0443 H 1 UNL1 0.1500 40 H 3.3821 0.3153 -1.7836 H 1 UNL1 0.1414 41 H -3.1420 1.7991 -1.1334 H 1 UNL1 0.1411 42 H -3.4751 2.5805 0.4124 H 1 UNL1 0.1441 43 H -3.6674 0.3770 1.5636 H 1 UNL1 0.1517 44 H -4.8125 0.4945 0.2281 H 1 UNL1 0.1465 45 H -0.7775 5.0466 0.2103 H 1 UNL1 0.1404 46 H -2.3954 4.3632 0.0919 H 1 UNL1 0.1414 47 H -1.4251 4.0871 1.5447 H 1 UNL1 0.1469 48 H 2.9989 -3.1930 -0.5545 H 1 UNL1 0.1591 49 H 3.3154 -2.1845 -1.9765 H 1 UNL1 0.1551 50 H 4.5150 -2.3147 -0.6793 H 1 UNL1 0.1582 51 H -3.1768 -1.8888 -2.0969 H 1 UNL1 0.1563 52 H -4.4981 -0.7437 -1.8704 H 1 UNL1 0.1541 53 H -2.8662 -0.1508 -2.2216 H 1 UNL1 0.1594 54 H 5.5435 -0.4952 -0.8546 H 1 UNL1 0.1448 55 H 5.4516 1.2519 -0.6426 H 1 UNL1 0.1467 56 H 5.1718 0.1818 0.7352 H 1 UNL1 0.1535 @BOND 1 53 21 1 2 51 21 1 3 49 20 1 4 52 21 1 5 40 16 1 6 21 13 1 7 27 5 1 8 36 14 1 9 28 6 1 10 26 4 1 11 31 9 1 12 41 17 1 13 20 50 1 14 20 48 1 15 20 10 1 16 54 22 1 17 16 22 1 18 16 10 1 19 16 15 1 20 55 22 1 21 5 10 1 22 5 12 1 23 5 3 1 24 35 12 1 25 14 37 1 26 14 12 1 27 14 7 1 28 6 15 1 29 6 3 1 30 6 11 1 31 38 15 1 32 22 56 1 33 4 3 1 34 4 7 1 35 4 8 1 36 10 1 1 37 9 11 1 38 9 8 1 39 9 19 1 40 13 7 1 41 13 18 1 42 13 2 1 43 33 11 1 44 12 34 1 45 15 39 1 46 17 8 1 47 17 42 1 48 17 18 1 49 3 25 1 50 46 19 1 51 7 29 1 52 11 32 1 53 45 19 1 54 44 18 1 55 8 30 1 56 19 47 1 57 18 43 1 58 2 24 3 59 1 23 3