@MOLECULE 6,7-secocholest-4-ene-6,7-dioic acid, 3-oxo- 71 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1388 2.0037 1.5138 O.3 1 UNL111111 -0.5611 2 O -0.7682 2.1815 -0.2281 O.2 1 UNL111111 -0.5266 3 O -3.2455 2.6780 -0.9026 O.3 1 UNL111111 -0.5555 4 O -6.5369 0.1857 1.8911 O.2 1 UNL111111 -0.4304 5 O -3.1826 1.3289 -2.6793 O.2 1 UNL111111 -0.4814 6 C 1.0346 -0.8575 -0.1060 C.3 1 UNL111111 0.0829 7 C 0.1297 -0.5160 1.1167 C.3 1 UNL111111 -0.1216 8 C 2.3728 -1.1940 0.6341 C.3 1 UNL111111 -0.1451 9 C -1.2758 -0.0236 0.7521 C.3 1 UNL111111 -0.2148 10 C -1.7859 -0.7520 -0.5200 C.3 1 UNL111111 -0.1232 11 C 0.3996 -2.0456 -0.8511 C.3 1 UNL111111 -0.3035 12 C 1.0013 0.3981 1.9883 C.3 1 UNL111111 -0.2850 13 C 2.4342 -0.1372 1.7744 C.3 1 UNL111111 -0.2763 14 C -1.1192 -2.1394 -0.6120 C.3 1 UNL111111 -0.2709 15 C 3.6471 -1.1778 -0.2281 C.3 1 UNL111111 -0.0913 16 C -3.3430 -0.8754 -0.5658 C.3 1 UNL111111 0.0632 17 C 1.2228 0.3167 -1.0653 C.3 1 UNL111111 -0.4621 18 C -1.3152 1.4699 0.5717 C.2 1 UNL111111 0.6504 19 C 4.8860 -1.5019 0.6371 C.3 1 UNL111111 -0.2917 20 C -3.8467 -1.7258 0.6235 C.3 1 UNL111111 -0.2710 21 C 3.5590 -2.1948 -1.3737 C.3 1 UNL111111 -0.4518 22 C -3.7772 -1.5340 -1.8893 C.3 1 UNL111111 -0.4625 23 C -3.9867 0.4929 -0.5536 C.2 1 UNL111111 -0.0583 24 C -5.3519 -1.5968 0.8515 C.3 1 UNL111111 -0.3796 25 C 6.1714 -0.9168 0.0346 C.3 1 UNL111111 -0.2733 26 C -5.0483 0.8262 0.1864 C.2 1 UNL111111 -0.2205 27 C -5.7205 -0.1529 1.0719 C.2 1 UNL111111 0.4726 28 C -3.4356 1.4817 -1.5140 C.2 1 UNL111111 0.6247 29 C 6.2731 0.5909 0.2974 C.3 1 UNL111111 -0.2580 30 C 7.4793 1.2339 -0.4170 C.3 1 UNL111111 -0.3472 31 C 8.8048 0.7938 0.2207 C.3 1 UNL111111 -0.4260 32 C 7.3626 2.6817 -0.4058 C.3 1 UNL111111 0.1236 33 H -0.0157 -1.4720 1.6904 H 1 UNL111111 0.1416 34 H 2.2741 -2.2060 1.0863 H 1 UNL111111 0.1300 35 H -1.9526 -0.2783 1.6173 H 1 UNL111111 0.1785 36 H -1.4636 -0.1674 -1.4221 H 1 UNL111111 0.1703 37 H 0.5953 -1.9592 -1.9366 H 1 UNL111111 0.1457 38 H 0.8749 -2.9950 -0.5424 H 1 UNL111111 0.1378 39 H 0.9312 1.4550 1.6788 H 1 UNL111111 0.1498 40 H 0.7020 0.3662 3.0461 H 1 UNL111111 0.1371 41 H 3.1158 0.6868 1.5067 H 1 UNL111111 0.1422 42 H 2.8307 -0.5857 2.6974 H 1 UNL111111 0.1322 43 H -1.3177 -2.7169 0.3094 H 1 UNL111111 0.1357 44 H -1.5683 -2.7246 -1.4367 H 1 UNL111111 0.1416 45 H 3.7716 -0.1567 -0.6631 H 1 UNL111111 0.1424 46 H 0.2908 0.5918 -1.5744 H 1 UNL111111 0.1597 47 H 1.9522 0.0930 -1.8493 H 1 UNL111111 0.1428 48 H 1.5622 1.2191 -0.5413 H 1 UNL111111 0.1619 49 H 4.7588 -1.1222 1.6670 H 1 UNL111111 0.1406 50 H 4.9873 -2.5981 0.7447 H 1 UNL111111 0.1398 51 H -3.5853 -2.7882 0.4563 H 1 UNL111111 0.1490 52 H -3.3151 -1.4332 1.5537 H 1 UNL111111 0.1518 53 H 3.3175 -3.1970 -1.0061 H 1 UNL111111 0.1397 54 H 4.5098 -2.2624 -1.9144 H 1 UNL111111 0.1440 55 H 2.7924 -1.9129 -2.1032 H 1 UNL111111 0.1456 56 H -3.3096 -1.0432 -2.7568 H 1 UNL111111 0.1756 57 H -4.8614 -1.4669 -2.0346 H 1 UNL111111 0.1530 58 H -3.5110 -2.5945 -1.9291 H 1 UNL111111 0.1487 59 H -5.9232 -1.9926 -0.0129 H 1 UNL111111 0.1713 60 H -5.6701 -2.2127 1.7174 H 1 UNL111111 0.1709 61 H 7.0499 -1.4322 0.4674 H 1 UNL111111 0.1352 62 H 6.2106 -1.1211 -1.0510 H 1 UNL111111 0.1380 63 H -5.4883 1.8289 0.1829 H 1 UNL111111 0.1906 64 H -2.3332 2.9628 1.3726 H 1 UNL111111 0.3592 65 H 5.3402 1.0926 -0.0345 H 1 UNL111111 0.1459 66 H 6.3461 0.7784 1.3856 H 1 UNL111111 0.1388 67 H 7.4726 0.9189 -1.4938 H 1 UNL111111 0.1785 68 H -2.7353 3.3265 -1.4595 H 1 UNL111111 0.3693 69 H 8.9327 -0.2936 0.1696 H 1 UNL111111 0.1457 70 H 9.6624 1.2501 -0.2845 H 1 UNL111111 0.1456 71 H 8.8481 1.0833 1.2769 H 1 UNL111111 0.1459 @BOND 1 57 22 1 2 63 26 1 3 5 28 2 4 59 24 1 5 26 27 1 6 26 23 2 7 4 27 2 8 56 22 1 9 28 3 1 10 28 23 1 11 68 3 1 12 27 24 1 13 22 58 1 14 22 16 1 15 23 16 1 16 24 60 1 17 24 20 1 18 16 20 1 19 16 10 1 20 20 51 1 21 20 52 1 22 36 10 1 23 64 1 1 24 10 14 1 25 10 9 1 26 44 14 1 27 1 18 1 28 2 18 2 29 18 9 1 30 46 17 1 31 14 43 1 32 14 11 1 33 9 35 1 34 9 7 1 35 37 11 1 36 17 47 1 37 17 48 1 38 17 6 1 39 11 6 1 40 11 38 1 41 7 6 1 42 7 33 1 43 7 12 1 44 6 8 1 45 55 21 1 46 39 12 1 47 12 40 1 48 12 13 1 49 21 53 1 50 21 54 1 51 21 15 1 52 8 34 1 53 8 15 1 54 8 13 1 55 45 15 1 56 15 19 1 57 13 41 1 58 13 42 1 59 65 29 1 60 62 25 1 61 19 50 1 62 19 49 1 63 19 25 1 64 67 30 1 65 32 30 1 66 29 25 1 67 29 30 1 68 29 66 1 69 25 61 1 70 30 31 1 71 31 70 1 72 31 69 1 73 31 71 1