@MOLECULE butyn 52 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3923 1.0047 1.2613 O.3 1 UNL1111111111 -0.4395 2 O -0.8890 -0.8955 2.3475 O.2 1 UNL1111111111 -0.5310 3 N 2.4234 0.9455 -0.8284 N.3 1 UNL1111111111 -0.4454 4 N -5.9987 0.0460 -1.3956 N.pl3 1 UNL1111111111 -0.6343 5 C 3.8714 1.2330 -0.9535 C.3 1 UNL1111111111 -0.1133 6 C 1.8491 0.3972 -2.0810 C.3 1 UNL1111111111 -0.1095 7 C 1.6629 2.1215 -0.3465 C.3 1 UNL1111111111 -0.1012 8 C 4.6723 -0.0752 -0.7837 C.3 1 UNL1111111111 -0.2750 9 C 0.6720 -0.5376 -1.7337 C.3 1 UNL1111111111 -0.2780 10 C 1.6603 2.1326 1.1969 C.3 1 UNL1111111111 -0.2971 11 C 4.5710 -0.6004 0.6541 C.3 1 UNL1111111111 -0.2429 12 C 1.1768 -1.8801 -1.1906 C.3 1 UNL1111111111 -0.2467 13 C 0.9533 0.8991 1.7534 C.3 1 UNL1111111111 0.0004 14 C 5.2153 -1.9801 0.7812 C.3 1 UNL1111111111 -0.4395 15 C 0.0198 -2.7331 -0.6732 C.3 1 UNL1111111111 -0.4427 16 C -1.2083 -0.0383 1.5573 C.2 1 UNL1111111111 0.6254 17 C -2.4592 0.0330 0.7987 C.ar 1 UNL1111111111 -0.2616 18 C -3.4168 -0.9676 1.0101 C.ar 1 UNL1111111111 0.0201 19 C -2.6938 1.0438 -0.1392 C.ar 1 UNL1111111111 0.0202 20 C -4.6003 -0.9684 0.2929 C.ar 1 UNL1111111111 -0.3400 21 C -3.8696 1.0606 -0.8708 C.ar 1 UNL1111111111 -0.3409 22 C -4.8338 0.0497 -0.6591 C.ar 1 UNL1111111111 0.3279 23 H 4.1733 1.9482 -0.1580 H 1 UNL1111111111 0.1339 24 H 4.1295 1.7116 -1.9213 H 1 UNL1111111111 0.1071 25 H 2.6260 -0.1801 -2.6266 H 1 UNL1111111111 0.1340 26 H 1.5098 1.1940 -2.7756 H 1 UNL1111111111 0.1070 27 H 0.6086 2.0574 -0.7001 H 1 UNL1111111111 0.1480 28 H 2.0650 3.0814 -0.7311 H 1 UNL1111111111 0.1077 29 H 4.2955 -0.8427 -1.4861 H 1 UNL1111111111 0.1431 30 H 5.7280 0.1010 -1.0543 H 1 UNL1111111111 0.1288 31 H 0.0458 -0.6973 -2.6285 H 1 UNL1111111111 0.1297 32 H 0.0179 -0.0552 -0.9794 H 1 UNL1111111111 0.1554 33 H 2.6966 2.1577 1.5833 H 1 UNL1111111111 0.1475 34 H 1.1604 3.0531 1.5530 H 1 UNL1111111111 0.1457 35 H 5.0435 0.1108 1.3547 H 1 UNL1111111111 0.1266 36 H 3.5011 -0.6518 0.9481 H 1 UNL1111111111 0.1559 37 H 1.9054 -1.6929 -0.3742 H 1 UNL1111111111 0.1521 38 H 1.7338 -2.4238 -1.9741 H 1 UNL1111111111 0.1243 39 H 1.3909 -0.0416 1.3632 H 1 UNL1111111111 0.1569 40 H 0.9244 0.8765 2.8549 H 1 UNL1111111111 0.1308 41 H 5.1588 -2.3486 1.8114 H 1 UNL1111111111 0.1406 42 H 4.7114 -2.7144 0.1422 H 1 UNL1111111111 0.1428 43 H 6.2711 -1.9592 0.4933 H 1 UNL1111111111 0.1362 44 H 0.3685 -3.7176 -0.3448 H 1 UNL1111111111 0.1388 45 H -0.4675 -2.2603 0.1902 H 1 UNL1111111111 0.1536 46 H -0.7447 -2.8857 -1.4411 H 1 UNL1111111111 0.1375 47 H -3.2166 -1.7514 1.7486 H 1 UNL1111111111 0.1692 48 H -1.9424 1.8230 -0.2969 H 1 UNL1111111111 0.1628 49 H -5.3407 -1.7432 0.4562 H 1 UNL1111111111 0.1618 50 H -4.0498 1.8416 -1.6005 H 1 UNL1111111111 0.1609 51 H -6.7108 -0.6272 -1.2281 H 1 UNL1111111111 0.3035 52 H -6.2052 0.7784 -2.0348 H 1 UNL1111111111 0.3027 @BOND 1 1 13 1 2 1 16 1 3 2 16 2 4 3 5 1 5 3 6 1 6 3 7 1 7 4 22 1 8 4 51 1 9 4 52 1 10 5 8 1 11 5 23 1 12 5 24 1 13 6 9 1 14 6 25 1 15 6 26 1 16 7 10 1 17 7 27 1 18 7 28 1 19 8 11 1 20 8 29 1 21 8 30 1 22 9 12 1 23 9 31 1 24 9 32 1 25 10 13 1 26 10 33 1 27 10 34 1 28 11 14 1 29 11 35 1 30 11 36 1 31 12 15 1 32 12 37 1 33 12 38 1 34 13 39 1 35 13 40 1 36 14 41 1 37 14 42 1 38 14 43 1 39 15 44 1 40 15 45 1 41 15 46 1 42 16 17 1 43 17 18 ar 44 17 19 ar 45 18 20 ar 46 18 47 1 47 19 21 ar 48 19 48 1 49 20 22 ar 50 20 49 1 51 21 22 ar 52 21 50 1