@MOLECULE 13-ethyl-11-methylenegon-4-en-17-one 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.3119 -0.5041 -1.2982 O.2 1 UNL111111111 -0.4535 2 C -1.3567 1.0402 -0.3281 C.3 1 UNL111111111 -0.1450 3 C -0.0057 0.9264 0.3783 C.3 1 UNL111111111 -0.1107 4 C -2.1994 -0.2513 -0.1082 C.3 1 UNL111111111 -0.0556 5 C 0.7490 -0.2609 -0.2919 C.3 1 UNL111111111 -0.1503 6 C 2.1886 -0.4081 0.2539 C.3 1 UNL111111111 -0.1143 7 C -1.4598 -1.4032 -0.7879 C.3 1 UNL111111111 -0.2977 8 C -2.3224 2.1808 0.0401 C.3 1 UNL111111111 -0.2697 9 C 0.8009 2.2186 0.2244 C.3 1 UNL111111111 -0.2735 10 C -0.0985 -1.5028 -0.1392 C.2 1 UNL111111111 0.0514 11 C -3.5256 0.1886 -0.7175 C.2 1 UNL111111111 0.4724 12 C -3.6846 1.6854 -0.4936 C.3 1 UNL111111111 -0.3882 13 C -2.4738 -0.5662 1.3782 C.3 1 UNL111111111 -0.2599 14 C 2.9152 0.9083 0.3291 C.2 1 UNL111111111 -0.0055 15 C 2.1531 2.0544 0.9236 C.3 1 UNL111111111 -0.2885 16 C 2.9600 -1.3971 -0.6478 C.3 1 UNL111111111 -0.2796 17 C 4.4446 -1.4110 -0.2797 C.3 1 UNL111111111 -0.2623 18 C 4.1956 1.0652 -0.0307 C.2 1 UNL111111111 -0.2074 19 C -3.4567 -1.7204 1.5664 C.3 1 UNL111111111 -0.4427 20 C 5.0508 -0.0322 -0.5724 C.3 1 UNL111111111 -0.2634 21 C 0.2407 -2.5951 0.5472 C.2 1 UNL111111111 -0.3856 22 H -1.1487 1.1353 -1.4277 H 1 UNL111111111 0.1460 23 H -0.1431 0.7104 1.4614 H 1 UNL111111111 0.1451 24 H 0.8375 -0.0335 -1.3871 H 1 UNL111111111 0.1534 25 H 2.1423 -0.8176 1.2951 H 1 UNL111111111 0.1486 26 H -1.3678 -1.2320 -1.8779 H 1 UNL111111111 0.1546 27 H -2.0349 -2.3457 -0.6978 H 1 UNL111111111 0.1644 28 H -2.0238 3.1349 -0.4191 H 1 UNL111111111 0.1426 29 H -2.3500 2.3560 1.1271 H 1 UNL111111111 0.1430 30 H 0.2473 3.0717 0.6573 H 1 UNL111111111 0.1380 31 H 0.9530 2.4599 -0.8444 H 1 UNL111111111 0.1445 32 H -3.9651 2.1860 -1.4363 H 1 UNL111111111 0.1699 33 H -4.5091 1.8864 0.2099 H 1 UNL111111111 0.1682 34 H -2.8540 0.3366 1.8925 H 1 UNL111111111 0.1376 35 H -1.5171 -0.8167 1.8818 H 1 UNL111111111 0.1546 36 H 2.0048 1.8742 2.0091 H 1 UNL111111111 0.1490 37 H 2.7271 2.9997 0.8577 H 1 UNL111111111 0.1431 38 H 2.8414 -1.1079 -1.7094 H 1 UNL111111111 0.1420 39 H 2.5309 -2.4119 -0.5634 H 1 UNL111111111 0.1430 40 H 4.9773 -2.1953 -0.8459 H 1 UNL111111111 0.1321 41 H 4.5712 -1.6625 0.7897 H 1 UNL111111111 0.1382 42 H 4.6963 2.0269 0.0523 H 1 UNL111111111 0.1397 43 H 5.1724 0.1039 -1.6681 H 1 UNL111111111 0.1452 44 H 6.0726 0.0298 -0.1478 H 1 UNL111111111 0.1383 45 H -4.3867 -1.5664 1.0046 H 1 UNL111111111 0.1562 46 H -3.0309 -2.6719 1.2262 H 1 UNL111111111 0.1490 47 H -3.7247 -1.8406 2.6218 H 1 UNL111111111 0.1418 48 H 1.1709 -2.7265 1.0732 H 1 UNL111111111 0.1500 49 H -0.4012 -3.4563 0.6436 H 1 UNL111111111 0.1512 @BOND 1 26 7 1 2 38 16 1 3 43 20 1 4 32 12 1 5 22 2 1 6 24 5 1 7 1 11 2 8 40 17 1 9 31 9 1 10 7 27 1 11 7 10 1 12 7 4 1 13 11 12 1 14 11 4 1 15 16 39 1 16 16 17 1 17 16 6 1 18 20 17 1 19 20 44 1 20 20 18 1 21 12 8 1 22 12 33 1 23 28 8 1 24 2 4 1 25 2 8 1 26 2 3 1 27 5 10 1 28 5 6 1 29 5 3 1 30 17 41 1 31 10 21 2 32 4 13 1 33 18 42 1 34 18 14 2 35 8 29 1 36 9 3 1 37 9 30 1 38 9 15 1 39 6 14 1 40 6 25 1 41 14 15 1 42 3 23 1 43 21 49 1 44 21 48 1 45 37 15 1 46 15 36 1 47 45 19 1 48 46 19 1 49 13 19 1 50 13 35 1 51 13 34 1 52 19 47 1