HMDB0242387 RDKit 3D Cholylglutamine 86 89 0 0 0 0 0 0 0 0999 V2000 2.3765 -1.6925 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -0.4145 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.3184 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -0.3844 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 0.6830 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 1.6228 0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 0.6870 2.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 1.7454 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 1.0833 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1737 0.3474 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 -0.2536 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.0361 -2.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4993 -0.0923 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 2.4096 2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 2.0218 3.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 3.4457 2.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 0.0345 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 0.2506 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 0.5447 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.5928 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.3658 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -1.6126 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -2.2296 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 -1.2719 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -0.3363 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 -1.0495 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0772 0.0172 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 -0.5368 2.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 0.9696 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1671 1.5994 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 0.8039 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 1.7505 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 0.4181 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.3077 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -0.1661 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 1.1568 1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -0.7433 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -2.2142 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -2.1489 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.5582 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.4626 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 0.3810 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -1.0800 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 0.6557 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -0.2412 3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -1.3990 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 -0.0906 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 2.4637 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 0.3646 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 1.8299 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 1.0835 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 -0.4205 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 -0.9187 -2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 -1.7545 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 3.8938 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 1.0964 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -0.6643 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.1124 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 0.4037 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 1.5253 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.5007 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 0.2518 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -2.3574 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -3.0732 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -0.8846 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 -2.2220 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 0.1456 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 -1.8508 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 -1.3871 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6956 0.4945 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1558 -1.4121 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6416 1.7598 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 0.4142 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 1.9117 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 2.5963 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 2.2872 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 1.2170 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 2.5521 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.3865 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -1.3790 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 0.1309 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -0.7571 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 1.5550 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -2.5506 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -2.5470 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.8258 -0.9073 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 1 0 10 11 1 0 11 12 1 0 11 13 2 0 8 14 1 0 14 15 2 0 14 16 1 0 2 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 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 17 1 0 37 20 1 0 33 21 1 0 31 25 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 7 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 12 53 1 0 12 54 1 0 16 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 35 82 1 0 36 83 1 0 38 84 1 0 38 85 1 0 38 86 1 0 M END