@MOLECULE xanturil 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.0627 0.2672 1.1313 O.3 1 UNL1 -0.3811 2 O -0.8356 2.3310 -0.5877 O.2 1 UNL1 -0.5128 3 O -4.6589 0.1957 0.7181 O.2 1 UNL1 -0.4997 4 N 2.7089 -0.0317 -0.3914 N.3 1 UNL1 -0.4467 5 N 0.4348 -0.4791 -0.8522 N.ar 1 UNL1 -0.2106 6 N -2.8791 -1.1462 0.2371 N.ar 1 UNL1 -0.4108 7 N -2.7416 1.2606 0.0676 N.ar 1 UNL1 -0.5181 8 N -0.7717 -2.3278 -0.3428 N.ar 1 UNL1 -0.4491 9 C 1.5530 0.3998 -1.2042 C.3 1 UNL1 0.0598 10 C 2.6603 0.5391 0.9768 C.3 1 UNL1 -0.1555 11 C 3.9949 0.3005 -1.0485 C.3 1 UNL1 -0.1510 12 C -0.8312 -0.0376 -0.4653 C.ar 1 UNL1 -0.2966 13 C 3.8401 -0.0430 1.7750 C.3 1 UNL1 -0.0438 14 C 5.1289 -0.2718 -0.1741 C.3 1 UNL1 -0.0422 15 C -1.5675 -1.2130 -0.1636 C.ar 1 UNL1 0.3201 16 C 0.4406 -1.8535 -0.7448 C.ar 1 UNL1 0.1753 17 C -1.3935 1.2787 -0.3604 C.ar 1 UNL1 0.6342 18 C -3.5023 0.1115 0.3625 C.ar 1 UNL1 0.6974 19 C -3.6324 -2.3720 0.5146 C.3 1 UNL1 -0.2069 20 C -3.4520 2.5406 0.2227 C.3 1 UNL1 -0.2083 21 H 1.7765 0.2700 -2.2947 H 1 UNL1 0.1560 22 H 1.2423 1.4681 -1.0363 H 1 UNL1 0.1793 23 H 1.6976 0.2489 1.4516 H 1 UNL1 0.1560 24 H 2.7090 1.6497 0.9785 H 1 UNL1 0.1385 25 H 4.1376 1.3946 -1.1810 H 1 UNL1 0.1351 26 H 4.0224 -0.1701 -2.0538 H 1 UNL1 0.1429 27 H 3.9502 0.4400 2.7622 H 1 UNL1 0.1430 28 H 3.7495 -1.1365 1.8989 H 1 UNL1 0.1317 29 H 5.0873 -1.3744 -0.1255 H 1 UNL1 0.1312 30 H 6.1231 0.0523 -0.5276 H 1 UNL1 0.1384 31 H 1.3039 -2.4717 -0.9519 H 1 UNL1 0.2057 32 H -4.6854 -2.1364 0.7608 H 1 UNL1 0.1770 33 H -3.1795 -2.9138 1.3661 H 1 UNL1 0.1595 34 H -3.6120 -3.0399 -0.3674 H 1 UNL1 0.1609 35 H -2.7776 3.3880 -0.0061 H 1 UNL1 0.1770 36 H -3.8220 2.6507 1.2584 H 1 UNL1 0.1576 37 H -4.3192 2.5840 -0.4610 H 1 UNL1 0.1566 @BOND 1 21 9 1 2 26 11 1 3 9 22 1 4 9 5 1 5 9 4 1 6 25 11 1 7 11 4 1 8 11 14 1 9 31 16 1 10 5 16 ar 11 5 12 ar 12 16 8 ar 13 2 17 2 14 30 14 1 15 12 17 ar 16 12 15 ar 17 37 20 1 18 4 10 1 19 34 19 1 20 17 7 ar 21 8 15 ar 22 14 29 1 23 14 1 1 24 15 6 ar 25 35 20 1 26 7 20 1 27 7 18 ar 28 20 36 1 29 6 18 ar 30 6 19 1 31 18 3 2 32 19 32 1 33 19 33 1 34 10 24 1 35 10 23 1 36 10 13 1 37 1 13 1 38 13 28 1 39 13 27 1