@MOLECULE (5alpha,22e)-ergosta-7,22-dien-3-one 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.9885 0.2424 0.7187 O.2 1 UNL111111111111 -0.4711 2 C 0.3356 -0.4506 0.0621 C.3 1 UNL111111111111 0.0826 3 C -0.4119 0.7925 0.6350 C.3 1 UNL111111111111 -0.1530 4 C -2.6102 -0.3868 0.4880 C.3 1 UNL111111111111 -0.1423 5 C 1.7689 -0.2138 0.6175 C.3 1 UNL111111111111 -0.1364 6 C -4.0272 -0.3913 -0.1708 C.3 1 UNL111111111111 0.0672 7 C -1.8202 0.8555 0.1453 C.2 1 UNL111111111111 -0.0045 8 C -0.3817 -1.6831 0.6269 C.3 1 UNL111111111111 -0.3014 9 C -1.8466 -1.6907 0.1635 C.3 1 UNL111111111111 -0.2714 10 C 0.5520 1.9528 0.3495 C.3 1 UNL111111111111 -0.2753 11 C 1.9533 1.3297 0.5363 C.3 1 UNL111111111111 -0.2779 12 C -4.6323 1.0256 0.0155 C.3 1 UNL111111111111 -0.1017 13 C 0.3228 -0.4645 -1.4698 C.3 1 UNL111111111111 -0.4570 14 C -4.9089 -1.4055 0.5964 C.3 1 UNL111111111111 -0.2833 15 C 2.9117 -0.9468 -0.1104 C.3 1 UNL111111111111 -0.1007 16 C -3.8007 2.0652 -0.7556 C.3 1 UNL111111111111 -0.2754 17 C -2.3553 1.9494 -0.4055 C.2 1 UNL111111111111 -0.2197 18 C -3.9572 -0.7679 -1.6552 C.3 1 UNL111111111111 -0.4568 19 C -6.0999 1.1064 -0.4258 C.3 1 UNL111111111111 -0.4000 20 C -6.3650 -1.3843 0.1313 C.3 1 UNL111111111111 -0.3793 21 C -6.9223 0.0137 0.2054 C.2 1 UNL111111111111 0.4929 22 C 2.8181 -2.4694 0.0593 C.3 1 UNL111111111111 -0.4461 23 C 4.2225 -0.4887 0.4654 C.2 1 UNL111111111111 -0.1803 24 C 5.1500 0.1356 -0.2638 C.2 1 UNL111111111111 -0.1763 25 C 6.4542 0.6072 0.3111 C.3 1 UNL111111111111 -0.1070 26 C 7.6331 -0.0016 -0.4904 C.3 1 UNL111111111111 -0.0674 27 C 6.4684 2.1423 0.2556 C.3 1 UNL111111111111 -0.4456 28 C 7.5328 -1.5329 -0.4948 C.3 1 UNL111111111111 -0.4562 29 C 8.9790 0.4179 0.1132 C.3 1 UNL111111111111 -0.4547 30 H -0.4701 0.6811 1.7536 H 1 UNL111111111111 0.1479 31 H -2.7575 -0.3559 1.6010 H 1 UNL111111111111 0.1452 32 H 1.7844 -0.5227 1.6876 H 1 UNL111111111111 0.1338 33 H -0.3278 -1.6889 1.7305 H 1 UNL111111111111 0.1379 34 H 0.1166 -2.6123 0.2973 H 1 UNL111111111111 0.1411 35 H -1.8668 -1.8809 -0.9265 H 1 UNL111111111111 0.1468 36 H -2.3724 -2.5440 0.6299 H 1 UNL111111111111 0.1325 37 H 0.3844 2.8027 1.0260 H 1 UNL111111111111 0.1349 38 H 0.4257 2.3359 -0.6762 H 1 UNL111111111111 0.1401 39 H 2.6161 1.6052 -0.2994 H 1 UNL111111111111 0.1417 40 H 2.4407 1.7047 1.4484 H 1 UNL111111111111 0.1347 41 H -4.5826 1.2771 1.1050 H 1 UNL111111111111 0.1441 42 H 0.6899 -1.4164 -1.8649 H 1 UNL111111111111 0.1418 43 H -0.6899 -0.3071 -1.8608 H 1 UNL111111111111 0.1515 44 H 0.9460 0.3373 -1.8819 H 1 UNL111111111111 0.1490 45 H -4.8661 -1.1923 1.6831 H 1 UNL111111111111 0.1442 46 H -4.4986 -2.4260 0.4762 H 1 UNL111111111111 0.1440 47 H 2.8652 -0.7065 -1.2010 H 1 UNL111111111111 0.1434 48 H -4.1704 3.0853 -0.5248 H 1 UNL111111111111 0.1450 49 H -3.9344 1.9409 -1.8499 H 1 UNL111111111111 0.1490 50 H -1.7619 2.8349 -0.6180 H 1 UNL111111111111 0.1478 51 H -3.7850 -1.8400 -1.7963 H 1 UNL111111111111 0.1430 52 H -4.8843 -0.5196 -2.1831 H 1 UNL111111111111 0.1441 53 H -3.1417 -0.2313 -2.1571 H 1 UNL111111111111 0.1545 54 H -6.1885 1.0354 -1.5282 H 1 UNL111111111111 0.1670 55 H -6.5202 2.0992 -0.1616 H 1 UNL111111111111 0.1714 56 H -6.9775 -2.0739 0.7478 H 1 UNL111111111111 0.1685 57 H -6.4514 -1.7597 -0.9081 H 1 UNL111111111111 0.1664 58 H 2.7103 -2.7530 1.1111 H 1 UNL111111111111 0.1439 59 H 3.7201 -2.9607 -0.3243 H 1 UNL111111111111 0.1463 60 H 1.9635 -2.8785 -0.4897 H 1 UNL111111111111 0.1436 61 H 4.3592 -0.7052 1.5218 H 1 UNL111111111111 0.1448 62 H 5.0127 0.3512 -1.3210 H 1 UNL111111111111 0.1439 63 H 6.5513 0.2858 1.3763 H 1 UNL111111111111 0.1386 64 H 7.5782 0.3668 -1.5420 H 1 UNL111111111111 0.1299 65 H 7.3340 2.5532 0.7847 H 1 UNL111111111111 0.1429 66 H 5.5688 2.5575 0.7246 H 1 UNL111111111111 0.1465 67 H 6.5024 2.5077 -0.7758 H 1 UNL111111111111 0.1441 68 H 8.3518 -1.9827 -1.0649 H 1 UNL111111111111 0.1410 69 H 7.5720 -1.9392 0.5212 H 1 UNL111111111111 0.1444 70 H 6.5920 -1.8705 -0.9446 H 1 UNL111111111111 0.1481 71 H 9.0491 0.1396 1.1699 H 1 UNL111111111111 0.1440 72 H 9.8124 -0.0639 -0.4097 H 1 UNL111111111111 0.1425 73 H 9.1321 1.4997 0.0427 H 1 UNL111111111111 0.1420 @BOND 1 1 21 2 2 2 3 1 3 2 5 1 4 2 8 1 5 2 13 1 6 3 7 1 7 3 10 1 8 3 30 1 9 4 6 1 10 4 7 1 11 4 9 1 12 4 31 1 13 5 11 1 14 5 15 1 15 5 32 1 16 6 12 1 17 6 14 1 18 6 18 1 19 7 17 2 20 8 9 1 21 8 33 1 22 8 34 1 23 9 35 1 24 9 36 1 25 10 11 1 26 10 37 1 27 10 38 1 28 11 39 1 29 11 40 1 30 12 16 1 31 12 19 1 32 12 41 1 33 13 42 1 34 13 43 1 35 13 44 1 36 14 20 1 37 14 45 1 38 14 46 1 39 15 22 1 40 15 23 1 41 15 47 1 42 16 17 1 43 16 48 1 44 16 49 1 45 17 50 1 46 18 51 1 47 18 52 1 48 18 53 1 49 19 21 1 50 19 54 1 51 19 55 1 52 20 21 1 53 20 56 1 54 20 57 1 55 22 58 1 56 22 59 1 57 22 60 1 58 23 24 2 59 23 61 1 60 24 25 1 61 24 62 1 62 25 26 1 63 25 27 1 64 25 63 1 65 26 28 1 66 26 29 1 67 26 64 1 68 27 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 74 29 71 1 75 29 72 1 76 29 73 1