@MOLECULE (15alpha)-3,17-dioxoestr-4-en-15-yl beta-d-glucopyranosiduronic acid 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0871 -0.1731 -0.3419 O.3 1 UNL11 -0.3882 2 O 0.5142 4.2801 -1.2192 O.2 1 UNL11 -0.4346 3 O 3.2129 0.1359 0.2680 O.3 1 UNL11 -0.4276 4 O -7.3073 -2.8320 -0.3033 O.2 1 UNL11 -0.4656 5 O 1.5540 -3.0304 -0.0675 O.3 1 UNL11 -0.5534 6 O 4.0751 -3.3640 -1.5875 O.3 1 UNL11 -0.5509 7 O 6.1689 -1.9589 -0.0926 O.3 1 UNL11 -0.5290 8 O 5.9554 1.0011 1.7967 O.3 1 UNL11 -0.5675 9 O 5.6372 1.5344 -0.3526 O.2 1 UNL11 -0.4429 10 C -0.8076 1.2052 -0.2018 C.3 1 UNL11 -0.1827 11 C -1.9438 0.4672 0.4936 C.3 1 UNL11 -0.1157 12 C -1.0177 2.7381 -0.1219 C.3 1 UNL11 -0.0389 13 C -3.2450 0.7940 -0.2862 C.3 1 UNL11 -0.1134 14 C -2.2544 3.0781 -0.9455 C.3 1 UNL11 -0.2692 15 C 0.6392 1.0166 0.2956 C.3 1 UNL11 0.1263 16 C -3.4742 2.3168 -0.3924 C.3 1 UNL11 -0.2824 17 C -4.4526 0.1052 0.3975 C.3 1 UNL11 -0.1553 18 C -1.7154 -1.0471 0.4619 C.3 1 UNL11 -0.2757 19 C 0.3309 3.2482 -0.6411 C.2 1 UNL11 0.4594 20 C 1.3947 2.2342 -0.2810 C.3 1 UNL11 -0.4371 21 C -2.8640 -1.7522 1.1835 C.3 1 UNL11 -0.3069 22 C -4.1999 -1.3626 0.6282 C.2 1 UNL11 0.1229 23 C -1.1320 3.2963 1.3018 C.3 1 UNL11 -0.4510 24 C -5.7165 0.3249 -0.4599 C.3 1 UNL11 -0.2642 25 C -6.8900 -0.5189 0.0315 C.3 1 UNL11 -0.3849 26 C -5.1412 -2.3000 0.4370 C.2 1 UNL11 -0.3789 27 C 2.1454 -0.8177 0.2989 C.3 1 UNL11 0.2910 28 C -6.5100 -1.9814 0.0130 C.2 1 UNL11 0.4946 29 C 2.4298 -2.0512 -0.5871 C.3 1 UNL11 0.0690 30 C 3.8703 -2.5728 -0.4355 C.3 1 UNL11 0.0388 31 C 4.4657 -0.3851 0.6429 C.3 1 UNL11 -0.0097 32 C 4.9042 -1.4362 -0.3939 C.3 1 UNL11 0.0464 33 C 5.3894 0.8215 0.5753 C.2 1 UNL11 0.6232 34 H -0.8145 0.8939 -1.2839 H 1 UNL11 0.1699 35 H -2.0397 0.8045 1.5494 H 1 UNL11 0.1390 36 H -3.1429 0.3814 -1.3195 H 1 UNL11 0.1465 37 H -2.0928 2.8241 -2.0105 H 1 UNL11 0.1482 38 H -2.4455 4.1684 -0.9307 H 1 UNL11 0.1534 39 H 0.7235 0.9269 1.3924 H 1 UNL11 0.1255 40 H -3.7479 2.7238 0.5985 H 1 UNL11 0.1384 41 H -4.3418 2.5176 -1.0501 H 1 UNL11 0.1404 42 H -4.6118 0.5753 1.4021 H 1 UNL11 0.1530 43 H -0.7461 -1.3085 0.9285 H 1 UNL11 0.1530 44 H -1.6326 -1.4080 -0.5820 H 1 UNL11 0.1555 45 H 1.9865 1.9409 -1.1746 H 1 UNL11 0.2078 46 H 2.1391 2.6490 0.4175 H 1 UNL11 0.1819 47 H -2.8402 -1.5063 2.2674 H 1 UNL11 0.1552 48 H -2.7117 -2.8512 1.1330 H 1 UNL11 0.1588 49 H -2.0431 2.9500 1.8027 H 1 UNL11 0.1555 50 H -1.1717 4.3943 1.2833 H 1 UNL11 0.1601 51 H -0.2854 3.0071 1.9329 H 1 UNL11 0.1452 52 H -5.4976 0.0765 -1.5184 H 1 UNL11 0.1512 53 H -6.0000 1.3945 -0.4509 H 1 UNL11 0.1428 54 H -7.7894 -0.3480 -0.5939 H 1 UNL11 0.1722 55 H -7.1867 -0.2345 1.0605 H 1 UNL11 0.1664 56 H -4.9520 -3.3610 0.5953 H 1 UNL11 0.1792 57 H 1.9135 -1.0642 1.3549 H 1 UNL11 0.1297 58 H 2.1825 -1.8484 -1.6565 H 1 UNL11 0.1732 59 H 3.9579 -3.2433 0.4512 H 1 UNL11 0.1429 60 H 4.4177 -0.8005 1.6766 H 1 UNL11 0.1578 61 H 5.0570 -0.9789 -1.4054 H 1 UNL11 0.1953 62 H 1.5431 -3.8175 -0.6565 H 1 UNL11 0.3387 63 H 5.0364 -3.5369 -1.7134 H 1 UNL11 0.3378 64 H 6.2126 -2.3251 0.8164 H 1 UNL11 0.3184 65 H 6.5885 1.7605 1.8369 H 1 UNL11 0.3612 @BOND 1 1 15 1 2 1 27 1 3 2 19 2 4 3 27 1 5 3 31 1 6 4 28 2 7 5 29 1 8 5 62 1 9 6 30 1 10 6 63 1 11 7 32 1 12 7 64 1 13 8 33 1 14 8 65 1 15 9 33 2 16 10 11 1 17 10 12 1 18 10 15 1 19 10 34 1 20 11 13 1 21 11 18 1 22 11 35 1 23 12 14 1 24 12 19 1 25 12 23 1 26 13 16 1 27 13 17 1 28 13 36 1 29 14 16 1 30 14 37 1 31 14 38 1 32 15 20 1 33 15 39 1 34 16 40 1 35 16 41 1 36 17 22 1 37 17 24 1 38 17 42 1 39 18 21 1 40 18 43 1 41 18 44 1 42 19 20 1 43 20 45 1 44 20 46 1 45 21 22 1 46 21 47 1 47 21 48 1 48 22 26 2 49 23 49 1 50 23 50 1 51 23 51 1 52 24 25 1 53 24 52 1 54 24 53 1 55 25 28 1 56 25 54 1 57 25 55 1 58 26 28 1 59 26 56 1 60 27 29 1 61 27 57 1 62 29 30 1 63 29 58 1 64 30 32 1 65 30 59 1 66 31 32 1 67 31 33 1 68 31 60 1 69 32 61 1