@MOLECULE 11,21,21-trihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate 67 71 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.1914 -0.1995 0.6215 O.3 1 UNL1 -0.4395 2 O -1.5961 2.0355 -2.0033 O.3 1 UNL1 -0.5536 3 O 3.0655 2.5730 -1.1773 O.2 1 UNL1 -0.3921 4 O 5.0069 0.2906 -0.2015 O.3 1 UNL1 -0.5604 5 O 5.4221 2.5416 0.0502 O.3 1 UNL1 -0.5591 6 O -6.4214 -2.6762 -0.0382 O.2 1 UNL1 -0.4489 7 O 2.9067 -0.4040 -1.4994 O.2 1 UNL1 -0.5216 8 C 0.5385 1.4600 -0.0901 C.3 1 UNL1 0.0742 9 C -0.3129 1.0410 1.1435 C.3 1 UNL1 -0.1471 10 C -1.8017 1.3070 0.9142 C.3 1 UNL1 -0.1139 11 C -2.2497 0.4216 -0.2753 C.3 1 UNL1 -0.1824 12 C 1.9672 1.2038 0.4792 C.3 1 UNL1 0.1595 13 C 0.1127 0.6004 -1.2770 C.3 1 UNL1 -0.3203 14 C 0.3814 1.7576 2.3127 C.3 1 UNL1 -0.2698 15 C -1.4020 0.7158 -1.5391 C.3 1 UNL1 0.1543 16 C -3.7863 0.5126 -0.5189 C.3 1 UNL1 0.0190 17 C 1.8845 1.6815 1.9578 C.3 1 UNL1 -0.2928 18 C -2.5857 0.9552 2.1874 C.3 1 UNL1 -0.2787 19 C 0.4151 2.9471 -0.4320 C.3 1 UNL1 -0.4567 20 C -4.0959 1.0550 1.9470 C.3 1 UNL1 -0.3009 21 C -4.4603 0.1728 0.7955 C.2 1 UNL1 0.1016 22 C 3.1495 1.8235 -0.2436 C.2 1 UNL1 0.3317 23 C -4.2825 1.9063 -0.9461 C.3 1 UNL1 -0.4419 24 C -4.1545 -0.4491 -1.6201 C.2 1 UNL1 -0.1064 25 C -5.3084 -0.8541 0.9412 C.2 1 UNL1 -0.3581 26 C 4.5547 1.4929 0.3306 C.3 1 UNL1 0.3090 27 C -4.9949 -1.4749 -1.4664 C.2 1 UNL1 -0.2802 28 C -5.6488 -1.7536 -0.1698 C.2 1 UNL1 0.4751 29 C 2.6366 -0.9208 -0.4416 C.2 1 UNL1 0.6337 30 C 2.6907 -2.3522 -0.1039 C.ar 1 UNL1 -0.1443 31 C 3.2410 -3.2272 -1.0438 C.ar 1 UNL1 -0.0695 32 C 2.2041 -2.8300 1.1145 C.ar 1 UNL1 -0.0706 33 C 3.3042 -4.5889 -0.7595 C.ar 1 UNL1 -0.1804 34 C 2.2674 -4.1933 1.3906 C.ar 1 UNL1 -0.1844 35 C 2.8185 -5.0699 0.4560 C.ar 1 UNL1 -0.0946 36 H -2.4380 2.1169 -2.4916 H 1 UNL1 0.3068 37 H 5.0661 0.3052 -1.1841 H 1 UNL1 0.3447 38 H 5.3175 2.8874 -0.8657 H 1 UNL1 0.3415 39 H -0.1826 -0.0624 1.2990 H 1 UNL1 0.1485 40 H -1.9689 2.3787 0.6572 H 1 UNL1 0.1542 41 H -2.0417 -0.6464 0.0024 H 1 UNL1 0.1547 42 H 0.3584 -0.4647 -1.1161 H 1 UNL1 0.1464 43 H 0.6701 0.9106 -2.1880 H 1 UNL1 0.1831 44 H 0.1660 1.2761 3.2775 H 1 UNL1 0.1364 45 H 0.0422 2.8024 2.4003 H 1 UNL1 0.1419 46 H -1.6821 0.0126 -2.3590 H 1 UNL1 0.1106 47 H 2.3763 2.6575 2.0916 H 1 UNL1 0.1506 48 H 2.4085 0.9643 2.6160 H 1 UNL1 0.1627 49 H -2.2896 1.6309 3.0112 H 1 UNL1 0.1410 50 H -2.3271 -0.0672 2.5256 H 1 UNL1 0.1469 51 H 0.9263 3.5948 0.2836 H 1 UNL1 0.1380 52 H -0.6346 3.2672 -0.4757 H 1 UNL1 0.1664 53 H 0.8312 3.1578 -1.4291 H 1 UNL1 0.1765 54 H -4.3867 2.1058 1.7405 H 1 UNL1 0.1589 55 H -4.6462 0.7769 2.8685 H 1 UNL1 0.1541 56 H -3.7276 2.7031 -0.4338 H 1 UNL1 0.1642 57 H -5.3477 2.0354 -0.7127 H 1 UNL1 0.1582 58 H -4.1780 2.0763 -2.0239 H 1 UNL1 0.1432 59 H -3.6918 -0.2408 -2.5862 H 1 UNL1 0.1493 60 H -5.7919 -1.0904 1.8877 H 1 UNL1 0.1798 61 H 4.6090 1.3530 1.4311 H 1 UNL1 0.1667 62 H -5.2547 -2.1584 -2.2740 H 1 UNL1 0.1776 63 H 3.6170 -2.8398 -1.9943 H 1 UNL1 0.1723 64 H 1.7777 -2.1411 1.8466 H 1 UNL1 0.1687 65 H 3.7335 -5.2766 -1.4860 H 1 UNL1 0.1588 66 H 1.8885 -4.5751 2.3367 H 1 UNL1 0.1563 67 H 2.8691 -6.1359 0.6768 H 1 UNL1 0.1511 @BOND 1 59 24 1 2 36 2 1 3 46 15 1 4 62 27 1 5 43 13 1 6 58 23 1 7 2 15 1 8 63 31 1 9 24 27 2 10 24 16 1 11 15 13 1 12 15 11 1 13 7 29 2 14 65 33 1 15 27 28 1 16 53 19 1 17 13 42 1 18 13 8 1 19 37 4 1 20 3 22 2 21 31 33 ar 22 31 30 ar 23 23 57 1 24 23 16 1 25 23 56 1 26 38 5 1 27 33 35 ar 28 16 11 1 29 16 21 1 30 52 19 1 31 29 30 1 32 29 1 1 33 19 8 1 34 19 51 1 35 11 41 1 36 11 10 1 37 22 26 1 38 22 12 1 39 4 26 1 40 28 6 2 41 28 25 1 42 30 32 ar 43 8 12 1 44 8 9 1 45 5 26 1 46 26 61 1 47 35 67 1 48 35 34 ar 49 12 1 1 50 12 17 1 51 40 10 1 52 21 25 2 53 21 20 1 54 10 9 1 55 10 18 1 56 25 60 1 57 32 34 ar 58 32 64 1 59 9 39 1 60 9 14 1 61 34 66 1 62 54 20 1 63 20 18 1 64 20 55 1 65 17 47 1 66 17 14 1 67 17 48 1 68 18 50 1 69 18 49 1 70 14 45 1 71 14 44 1