HMDB0000713 RDKit 3D Isoallolithocholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 -4.3450 -0.2443 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 -0.1292 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1363 -1.4349 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 -1.8068 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 -0.8067 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -0.4414 -2.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5599 -0.1656 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.5627 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6886 1.9980 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 2.3752 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 1.2581 -0.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9038 1.1010 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6904 2.2716 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 2.1624 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 0.9160 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0605 0.7284 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -0.5364 -0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5977 -0.8533 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -1.7058 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -1.3914 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 -0.3292 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9255 -0.8351 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -0.1318 -0.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6243 -1.3372 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -1.0657 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 0.0383 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2444 -0.3957 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.6369 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -0.3396 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -1.1969 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 0.5458 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -2.2557 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -1.4147 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -2.7660 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -1.9886 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 0.8180 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 0.6611 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 2.6641 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 2.1694 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.3394 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.4299 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 1.3345 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 1.1634 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 3.2380 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.1741 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 3.0164 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 2.1982 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 1.0081 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 0.9123 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 1.5757 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -0.3750 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -0.1204 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -2.3917 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 -2.3278 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -0.9103 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -2.3207 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -0.8144 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -1.9022 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -0.3302 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 0.1187 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 -2.1270 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.7935 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -2.0267 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.7547 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 0.1805 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.3298 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -1.5000 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 8 1 0 26 11 1 0 23 12 1 0 21 15 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 6 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 7 36 1 0 8 37 1 6 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 6 12 43 1 1 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 6 16 49 1 0 16 50 1 0 17 51 1 6 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 6 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 M END