@MOLECULE atrovirinone 61 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9083 -1.0067 -0.1907 O.3 1 UNL1111111111111111 -0.1668 2 O -0.5595 -2.6963 1.3904 O.2 1 UNL1111111111111111 -0.2154 3 O -0.5228 -0.0625 -2.4447 O.2 1 UNL1111111111111111 -0.3512 4 O 1.9993 -3.5525 0.2411 O.2 1 UNL1111111111111111 -0.3912 5 O -5.2867 2.1880 0.7180 O.3 1 UNL1111111111111111 -0.4698 6 O -0.7688 3.2999 1.4376 O.3 1 UNL1111111111111111 -0.4693 7 O -4.1963 -1.6003 -0.6169 O.3 1 UNL1111111111111111 -0.3391 8 O -5.8459 -0.1522 -0.1910 O.2 1 UNL1111111111111111 -0.6051 9 C 1.5805 -0.4734 -1.4227 C.2 1 UNL1111111111111111 -0.0423 10 C 2.2479 -1.3943 -0.7100 C.2 1 UNL1111111111111111 -0.1192 11 C 2.1885 0.7083 -2.1001 C.3 1 UNL1111111111111111 -0.2619 12 C 3.7257 -1.4025 -0.5015 C.3 1 UNL1111111111111111 -0.2568 13 C 0.0865 -0.5420 -1.5254 C.2 1 UNL1111111111111111 0.4179 14 C 1.5121 -2.4812 -0.0140 C.2 1 UNL1111111111111111 0.4165 15 C -0.5632 -1.2317 -0.3912 C.2 1 UNL1111111111111111 -0.1026 16 C 0.0950 -2.1468 0.3585 C.2 1 UNL1111111111111111 0.1033 17 C 1.9312 1.9199 -1.2575 C.2 1 UNL1111111111111111 -0.2377 18 C 4.1219 -0.3771 0.5142 C.2 1 UNL1111111111111111 -0.2247 19 C 2.8645 2.7892 -0.8500 C.2 1 UNL1111111111111111 0.0724 20 C 5.3780 -0.2202 0.9516 C.2 1 UNL1111111111111111 0.0387 21 C -2.2283 0.2468 0.2312 C.ar 1 UNL1111111111111111 0.4070 22 C -3.6138 0.5243 0.2291 C.ar 1 UNL1111111111111111 -0.4740 23 C 2.4963 3.9478 0.0189 C.3 1 UNL1111111111111111 -0.4635 24 C 4.3099 2.6889 -1.2062 C.3 1 UNL1111111111111111 -0.4718 25 C 6.5121 -1.0628 0.4725 C.3 1 UNL1111111111111111 -0.4573 26 C 5.7224 0.8250 1.9601 C.3 1 UNL1111111111111111 -0.4581 27 C -1.2817 1.1744 0.6564 C.ar 1 UNL1111111111111111 -0.4749 28 C -4.0104 1.8161 0.6705 C.ar 1 UNL1111111111111111 0.4900 29 C 0.1160 -3.7164 2.1284 C.3 1 UNL1111111111111111 -0.2163 30 C -1.7360 2.4345 1.0623 C.ar 1 UNL1111111111111111 0.4541 31 C -3.0840 2.7826 1.0825 C.ar 1 UNL1111111111111111 -0.5056 32 C -4.6444 -0.4004 -0.1983 C.2 1 UNL1111111111111111 0.6595 33 C -5.2033 -2.5158 -1.0497 C.3 1 UNL1111111111111111 -0.1783 34 H 3.2708 0.5578 -2.2898 H 1 UNL1111111111111111 0.1556 35 H 1.7282 0.8571 -3.1084 H 1 UNL1111111111111111 0.1787 36 H 4.0762 -2.4142 -0.1827 H 1 UNL1111111111111111 0.1738 37 H 4.2597 -1.2165 -1.4617 H 1 UNL1111111111111111 0.1607 38 H 0.8816 2.0613 -0.9901 H 1 UNL1111111111111111 0.1653 39 H 3.3125 0.2570 0.8746 H 1 UNL1111111111111111 0.1649 40 H 3.1342 3.9966 0.9116 H 1 UNL1111111111111111 0.1527 41 H 1.4551 3.8949 0.3734 H 1 UNL1111111111111111 0.1657 42 H 2.6085 4.8983 -0.5206 H 1 UNL1111111111111111 0.1555 43 H 4.7784 1.8265 -0.7030 H 1 UNL1111111111111111 0.1679 44 H 4.8813 3.5785 -0.9141 H 1 UNL1111111111111111 0.1507 45 H 4.4563 2.5570 -2.2867 H 1 UNL1111111111111111 0.1552 46 H 6.3429 -2.1257 0.7035 H 1 UNL1111111111111111 0.1592 47 H 6.6391 -0.9845 -0.6169 H 1 UNL1111111111111111 0.1545 48 H 7.4709 -0.7855 0.9288 H 1 UNL1111111111111111 0.1534 49 H 6.1323 0.3718 2.8747 H 1 UNL1111111111111111 0.1594 50 H 4.8548 1.4279 2.2613 H 1 UNL1111111111111111 0.1549 51 H 6.4800 1.5204 1.5720 H 1 UNL1111111111111111 0.1552 52 H -0.2209 0.9493 0.6957 H 1 UNL1111111111111111 0.1996 53 H -0.6159 -3.9313 2.9193 H 1 UNL1111111111111111 0.1547 54 H 0.2857 -4.6010 1.5047 H 1 UNL1111111111111111 0.1553 55 H 1.0542 -3.3504 2.5548 H 1 UNL1111111111111111 0.1448 56 H -3.4325 3.7567 1.4003 H 1 UNL1111111111111111 0.1915 57 H -5.9129 1.4367 0.3924 H 1 UNL1111111111111111 0.3921 58 H -1.1343 4.1744 1.7263 H 1 UNL1111111111111111 0.3359 59 H -4.6128 -3.3894 -1.3499 H 1 UNL1111111111111111 0.1476 60 H -5.8816 -2.7524 -0.2234 H 1 UNL1111111111111111 0.1430 61 H -5.7601 -2.0976 -1.8951 H 1 UNL1111111111111111 0.1460 @BOND 1 1 15 1 2 1 21 1 3 2 16 1 4 2 29 1 5 3 13 2 6 4 14 2 7 5 28 1 8 5 57 1 9 6 30 1 10 6 58 1 11 7 32 1 12 7 33 1 13 8 32 2 14 9 10 2 15 9 11 1 16 9 13 1 17 10 12 1 18 10 14 1 19 11 17 1 20 11 34 1 21 11 35 1 22 12 18 1 23 12 36 1 24 12 37 1 25 13 15 1 26 14 16 1 27 15 16 2 28 17 19 2 29 17 38 1 30 18 20 2 31 18 39 1 32 19 23 1 33 19 24 1 34 20 25 1 35 20 26 1 36 21 22 ar 37 21 27 ar 38 22 28 ar 39 22 32 1 40 23 40 1 41 23 41 1 42 23 42 1 43 24 43 1 44 24 44 1 45 24 45 1 46 25 46 1 47 25 47 1 48 25 48 1 49 26 49 1 50 26 50 1 51 26 51 1 52 27 30 ar 53 27 52 1 54 28 31 ar 55 29 53 1 56 29 54 1 57 29 55 1 58 30 31 ar 59 31 56 1 60 33 59 1 61 33 60 1 62 33 61 1