@MOLECULE 4-{[(11alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7767 -2.0049 0.9491 C.3 1 UNL1111 -0.2744 2 C -2.4597 -2.3485 -0.3711 C.3 1 UNL1111 -0.3809 3 C -2.2007 -3.8032 -0.6849 C.2 1 UNL1111 0.4911 4 O -3.0621 -4.5157 -1.1413 O.2 1 UNL1111 -0.4630 5 C -0.8303 -4.2769 -0.4389 C.2 1 UNL1111 -0.3683 6 C 0.0681 -3.5643 0.2543 C.2 1 UNL1111 0.1027 7 C 1.5081 -3.9709 0.3018 C.3 1 UNL1111 -0.3023 8 C 2.3116 -2.9111 -0.4702 C.3 1 UNL1111 -0.2712 9 C 2.0419 -1.5066 0.0934 C.3 1 UNL1111 -0.1238 10 C 0.5205 -1.1896 0.0366 C.3 1 UNL1111 -0.1733 11 C -0.2473 -2.2315 0.9092 C.3 1 UNL1111 0.0464 12 C 0.2274 0.2729 0.4225 C.3 1 UNL1111 0.1485 13 O -1.0868 0.4974 -0.1329 O.3 1 UNL1111 -0.4571 14 C 1.1296 1.3283 -0.2423 C.3 1 UNL1111 -0.3631 15 C 2.6003 0.9589 -0.0636 C.3 1 UNL1111 0.0925 16 C 2.7935 -0.4465 -0.7050 C.3 1 UNL1111 -0.1469 17 C 4.3174 -0.5828 -0.8255 C.3 1 UNL1111 -0.2750 18 C 4.8035 0.8521 -1.1358 C.3 1 UNL1111 -0.2614 19 C 3.6006 1.8022 -0.9058 C.3 1 UNL1111 -0.2475 20 C 2.9828 1.0293 1.4174 C.3 1 UNL1111 -0.4693 21 C 0.2177 -2.2225 2.3757 C.3 1 UNL1111 -0.4627 22 C 4.0102 3.0820 -0.2107 C.2 1 UNL1111 0.4938 23 O 5.0417 3.1765 0.4056 O.2 1 UNL1111 -0.4621 24 C 3.0731 4.2482 -0.3388 C.3 1 UNL1111 -0.5548 25 C -1.8102 1.5279 0.3572 C.2 1 UNL1111 0.6141 26 O -1.4167 2.2510 1.2361 O.2 1 UNL1111 -0.5193 27 C -3.1253 1.5964 -0.3611 C.3 1 UNL1111 -0.3369 28 C -4.1325 2.3795 0.4739 C.3 1 UNL1111 -0.3369 29 C -5.3389 2.7050 -0.3456 C.2 1 UNL1111 0.6453 30 O -5.4964 2.5990 -1.5327 O.2 1 UNL1111 -0.5048 31 O -6.3279 3.1854 0.4517 O.3 1 UNL1111 -0.5621 32 H -2.0048 -0.9670 1.2476 H 1 UNL1111 0.1513 33 H -2.2135 -2.6361 1.7527 H 1 UNL1111 0.1482 34 H -2.0769 -1.7138 -1.1963 H 1 UNL1111 0.1746 35 H -3.5485 -2.1512 -0.3212 H 1 UNL1111 0.1691 36 H -0.5929 -5.2380 -0.8926 H 1 UNL1111 0.1787 37 H 1.6714 -4.9717 -0.1445 H 1 UNL1111 0.1541 38 H 1.8701 -4.0562 1.3450 H 1 UNL1111 0.1568 39 H 2.0504 -2.9502 -1.5448 H 1 UNL1111 0.1472 40 H 3.3917 -3.1406 -0.4118 H 1 UNL1111 0.1447 41 H 2.3892 -1.4825 1.1543 H 1 UNL1111 0.1497 42 H 0.1752 -1.3228 -1.0220 H 1 UNL1111 0.1646 43 H 0.1827 0.4122 1.5235 H 1 UNL1111 0.1445 44 H 0.8712 1.4096 -1.3160 H 1 UNL1111 0.1586 45 H 0.9084 2.3208 0.1975 H 1 UNL1111 0.1643 46 H 2.3696 -0.4255 -1.7410 H 1 UNL1111 0.1431 47 H 4.6080 -1.2907 -1.6152 H 1 UNL1111 0.1352 48 H 4.7634 -0.9576 0.1102 H 1 UNL1111 0.1419 49 H 5.1744 0.9360 -2.1679 H 1 UNL1111 0.1347 50 H 5.6529 1.1240 -0.4812 H 1 UNL1111 0.1644 51 H 3.1374 2.0528 -1.8867 H 1 UNL1111 0.1534 52 H 2.4256 0.3141 2.0299 H 1 UNL1111 0.1468 53 H 4.0525 0.8251 1.5639 H 1 UNL1111 0.1673 54 H 2.7883 2.0253 1.8345 H 1 UNL1111 0.1546 55 H -0.2074 -3.0702 2.9278 H 1 UNL1111 0.1557 56 H 1.3058 -2.2900 2.4776 H 1 UNL1111 0.1514 57 H -0.0977 -1.3061 2.8877 H 1 UNL1111 0.1515 58 H 3.4771 5.1399 0.1652 H 1 UNL1111 0.1824 59 H 2.8990 4.5165 -1.3879 H 1 UNL1111 0.1716 60 H 2.0974 4.0320 0.1173 H 1 UNL1111 0.1766 61 H -2.9773 2.0728 -1.3606 H 1 UNL1111 0.1988 62 H -3.5043 0.5766 -0.5993 H 1 UNL1111 0.1917 63 H -4.4210 1.8199 1.3925 H 1 UNL1111 0.1921 64 H -3.6792 3.3238 0.8664 H 1 UNL1111 0.2041 65 H -7.1524 3.4273 -0.0384 H 1 UNL1111 0.3586 @BOND 1 1 2 1 2 1 11 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 34 1 7 2 35 1 8 3 4 2 9 3 5 1 10 5 6 2 11 5 36 1 12 6 7 1 13 6 11 1 14 7 8 1 15 7 37 1 16 7 38 1 17 8 9 1 18 8 39 1 19 8 40 1 20 9 10 1 21 9 16 1 22 9 41 1 23 10 11 1 24 10 12 1 25 10 42 1 26 11 21 1 27 12 13 1 28 12 14 1 29 12 43 1 30 13 25 1 31 14 15 1 32 14 44 1 33 14 45 1 34 15 16 1 35 15 19 1 36 15 20 1 37 16 17 1 38 16 46 1 39 17 18 1 40 17 47 1 41 17 48 1 42 18 19 1 43 18 49 1 44 18 50 1 45 19 22 1 46 19 51 1 47 20 52 1 48 20 53 1 49 20 54 1 50 21 55 1 51 21 56 1 52 21 57 1 53 22 23 2 54 22 24 1 55 24 58 1 56 24 59 1 57 24 60 1 58 25 26 2 59 25 27 1 60 27 28 1 61 27 61 1 62 27 62 1 63 28 29 1 64 28 63 1 65 28 64 1 66 29 30 2 67 29 31 1 68 31 65 1