@MOLECULE (3beta,8xi,12beta,14beta)-3,8,14,17,20-pentahydroxypregn-5-en-12-yl (2e)-3-phenylacrylate 77 81 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.0295 3.3386 1.0219 O.3 1 UNL11 -0.5842 2 O 2.6380 0.9999 2.0890 O.3 1 UNL11 -0.5795 3 O -0.4299 4.1805 0.2646 O.3 1 UNL11 -0.5846 4 O -1.3784 0.1265 0.3145 O.3 1 UNL11 -0.4293 5 O -2.0758 1.7000 -1.7167 O.3 1 UNL11 -0.5712 6 O 6.4116 -4.0740 -0.8938 O.3 1 UNL11 -0.5756 7 O -1.6335 -1.3320 -1.3863 O.2 1 UNL11 -0.5230 8 C 0.2165 1.8521 0.4356 C.3 1 UNL11 -0.0821 9 C 1.7287 2.1902 0.2470 C.3 1 UNL11 0.2198 10 C 2.7147 1.0558 0.6740 C.3 1 UNL11 0.2480 11 C 2.3330 -0.2783 0.0119 C.3 1 UNL11 -0.1860 12 C -0.4518 2.9629 -0.4457 C.3 1 UNL11 0.2523 13 C -0.0669 0.4576 -0.1539 C.3 1 UNL11 0.1277 14 C 1.8698 2.6750 -1.2126 C.3 1 UNL11 -0.3056 15 C 3.3170 -1.4351 0.3593 C.3 1 UNL11 0.0887 16 C 0.8838 -0.6294 0.3560 C.3 1 UNL11 -0.3413 17 C 0.4688 3.0985 -1.6797 C.3 1 UNL11 -0.3325 18 C 4.1689 1.4673 0.4080 C.3 1 UNL11 -0.2978 19 C -0.2559 1.9487 1.8785 C.3 1 UNL11 -0.4287 20 C 4.7380 -0.9653 0.1536 C.2 1 UNL11 -0.0168 21 C -1.9486 2.7389 -0.7683 C.3 1 UNL11 0.1525 22 C 2.9742 -2.6112 -0.5951 C.3 1 UNL11 -0.2827 23 C 5.0923 0.3249 0.1768 C.2 1 UNL11 -0.1950 24 C 3.1904 -1.8926 1.8199 C.3 1 UNL11 -0.4626 25 C 5.7947 -2.0164 0.0117 C.3 1 UNL11 -0.3200 26 C 4.0339 -3.7117 -0.5988 C.3 1 UNL11 -0.3368 27 C 5.3824 -3.1005 -0.9900 C.3 1 UNL11 0.1736 28 C -2.6154 4.0132 -1.2678 C.3 1 UNL11 -0.4925 29 C -2.1068 -0.7212 -0.4595 C.2 1 UNL11 0.6380 30 C -3.4785 -0.8010 0.0655 C.2 1 UNL11 -0.2714 31 C -4.3537 -1.6576 -0.4776 C.2 1 UNL11 -0.0557 32 C -5.7329 -1.8018 -0.0174 C.ar 1 UNL11 -0.0337 33 C -6.0627 -1.6610 1.3343 C.ar 1 UNL11 -0.1356 34 C -6.7360 -2.0972 -0.9479 C.ar 1 UNL11 -0.1396 35 C -7.3837 -1.8112 1.7496 C.ar 1 UNL11 -0.1530 36 C -8.0557 -2.2397 -0.5294 C.ar 1 UNL11 -0.1508 37 C -8.3810 -2.0978 0.8193 C.ar 1 UNL11 -0.1396 38 H 2.4069 -0.1207 -1.0978 H 1 UNL11 0.1574 39 H -0.0755 0.4862 -1.2703 H 1 UNL11 0.1612 40 H 2.2906 1.8902 -1.8606 H 1 UNL11 0.1487 41 H 2.5726 3.5297 -1.2532 H 1 UNL11 0.1658 42 H 0.5931 -1.5949 -0.1112 H 1 UNL11 0.1739 43 H 0.7428 -0.7853 1.4411 H 1 UNL11 0.1502 44 H 0.1209 2.4727 -2.5156 H 1 UNL11 0.1452 45 H 0.4579 4.1418 -2.0401 H 1 UNL11 0.1593 46 H 4.2287 2.1763 -0.4434 H 1 UNL11 0.1599 47 H 4.5270 2.0548 1.2898 H 1 UNL11 0.1778 48 H -1.3514 1.8545 1.9372 H 1 UNL11 0.1653 49 H 0.1608 1.1603 2.5131 H 1 UNL11 0.1356 50 H -0.0079 2.9196 2.3287 H 1 UNL11 0.1589 51 H -2.4766 2.3152 0.1191 H 1 UNL11 0.1556 52 H 2.8434 -2.2263 -1.6256 H 1 UNL11 0.1430 53 H 1.9961 -3.0446 -0.3090 H 1 UNL11 0.1462 54 H 6.1322 0.6243 0.0396 H 1 UNL11 0.1463 55 H 2.2368 3.0724 1.9498 H 1 UNL11 0.3468 56 H 2.1796 -2.2289 2.0626 H 1 UNL11 0.1419 57 H 3.4643 -1.0822 2.5100 H 1 UNL11 0.1688 58 H 3.8693 -2.7276 2.0308 H 1 UNL11 0.1502 59 H 1.8399 0.5071 2.3809 H 1 UNL11 0.3254 60 H 6.7711 -1.5888 -0.2937 H 1 UNL11 0.1583 61 H 5.9937 -2.4860 1.0012 H 1 UNL11 0.1706 62 H 0.4679 4.3083 0.6600 H 1 UNL11 0.3541 63 H 4.1119 -4.1910 0.3958 H 1 UNL11 0.1571 64 H 3.7492 -4.5177 -1.2978 H 1 UNL11 0.1378 65 H 5.3768 -2.7157 -2.0327 H 1 UNL11 0.1144 66 H -2.1133 4.4235 -2.1495 H 1 UNL11 0.1476 67 H -2.5787 4.7961 -0.4939 H 1 UNL11 0.1791 68 H -3.6669 3.8361 -1.5189 H 1 UNL11 0.1532 69 H -1.9578 2.0230 -2.6291 H 1 UNL11 0.3163 70 H 6.1987 -4.8614 -1.4244 H 1 UNL11 0.3141 71 H -3.7200 -0.1245 0.8841 H 1 UNL11 0.1816 72 H -4.0624 -2.2998 -1.3204 H 1 UNL11 0.1732 73 H -5.2850 -1.4419 2.0650 H 1 UNL11 0.1567 74 H -6.4849 -2.2090 -2.0020 H 1 UNL11 0.1564 75 H -7.6373 -1.7051 2.8026 H 1 UNL11 0.1507 76 H -8.8354 -2.4652 -1.2548 H 1 UNL11 0.1517 77 H -9.4130 -2.2130 1.1448 H 1 UNL11 0.1505 @BOND 1 69 5 1 2 44 17 1 3 66 28 1 4 45 17 1 5 65 27 1 6 74 34 1 7 40 14 1 8 5 21 1 9 17 14 1 10 17 12 1 11 52 22 1 12 68 28 1 13 70 6 1 14 7 29 2 15 72 31 1 16 64 26 1 17 39 13 1 18 28 21 1 19 28 67 1 20 76 36 1 21 41 14 1 22 14 9 1 23 38 11 1 24 27 6 1 25 27 26 1 26 27 25 1 27 34 36 ar 28 34 32 ar 29 21 12 1 30 21 51 1 31 26 22 1 32 26 63 1 33 22 53 1 34 22 15 1 35 36 37 ar 36 31 32 1 37 31 30 2 38 29 30 1 39 29 4 1 40 12 3 1 41 12 8 1 42 46 18 1 43 60 25 1 44 13 4 1 45 13 16 1 46 13 8 1 47 42 16 1 48 32 33 ar 49 25 20 1 50 25 61 1 51 11 16 1 52 11 15 1 53 11 10 1 54 54 23 1 55 30 71 1 56 20 23 2 57 20 15 1 58 23 18 1 59 9 8 1 60 9 10 1 61 9 1 1 62 3 62 1 63 16 43 1 64 15 24 1 65 18 10 1 66 18 47 1 67 8 19 1 68 10 2 1 69 37 77 1 70 37 35 ar 71 1 55 1 72 33 35 ar 73 33 73 1 74 35 75 1 75 24 58 1 76 24 56 1 77 24 57 1 78 19 48 1 79 19 50 1 80 19 49 1 81 2 59 1