HMDB0002639 RDKit 3D Sulfolithocholylglycine 78 81 0 0 0 0 0 0 0 0999 V2000 3.4766 -2.1192 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -0.7060 -0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4377 0.1034 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -0.4238 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 0.4379 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 1.4093 0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 0.2002 -0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2596 0.9998 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 0.9931 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5814 0.3601 2.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 1.7460 1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.0699 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8992 1.3194 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 1.2523 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 0.4685 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6061 0.1555 -0.7006 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3743 1.4612 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 1.1290 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 -0.2628 -0.6323 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6814 -0.3445 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 0.2184 0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3633 1.6024 0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9493 2.1423 0.7640 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.7686 1.2367 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4928 2.0623 2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1054 3.6995 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -0.2764 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 -0.0196 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -0.7154 0.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8527 -2.1982 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.5164 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2592 -1.7860 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -1.4582 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.7619 -0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6104 -1.6699 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -2.1256 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.7606 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -2.5855 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.6855 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 1.1854 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 0.0102 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -0.4877 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -1.4425 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -0.6012 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1689 2.0635 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2180 0.6031 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7889 2.5548 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 0.0030 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 1.5554 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 2.0388 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 2.2484 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 0.6558 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.9872 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.4234 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.9855 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 2.1036 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 1.1928 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 1.9175 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -0.9766 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -1.3670 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 0.2705 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3359 -0.1590 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2384 4.1206 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 0.3348 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 -1.3184 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 1.0870 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.3941 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -2.5779 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 -2.3696 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.7847 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.1653 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -2.2770 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -2.4809 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -2.4087 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.7737 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -2.6872 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -1.3921 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.6730 -2.1704 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 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 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 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 21 27 1 0 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 6 34 12 1 0 34 15 1 0 31 16 1 0 29 19 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 11 47 1 0 12 48 1 1 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 1 16 54 1 6 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 6 20 60 1 0 20 61 1 0 21 62 1 1 26 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 30 68 1 0 30 69 1 0 30 70 1 0 31 71 1 1 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 35 76 1 0 35 77 1 0 35 78 1 0 M END