HMDB0304562 RDKit 3D glutamine betaine 72 76 0 0 0 0 0 0 0 0999 V2000 7.1897 1.7014 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 1.8703 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 0.9532 0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 0.4600 1.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2299 -0.5748 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -0.5196 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -0.2700 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -0.0383 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -0.3971 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -0.0233 -3.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.7440 -4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 1.0966 -5.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 1.1063 -4.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.7298 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 -0.2251 -1.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -0.4108 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -0.3534 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.5478 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -0.4765 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -0.4189 -0.8141 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6560 -1.5219 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 -1.4155 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9374 -0.3504 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 -0.5867 2.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9823 -1.2787 -0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3222 0.0650 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 -1.6014 -1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5098 -2.7165 -1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4013 -0.3993 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0893 0.7835 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -0.7983 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -0.8614 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -1.1163 2.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6689 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.7233 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -0.9489 2.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -0.2650 2.4985 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2651 -1.3046 1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 0.6767 3.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 0.1886 3.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 2.0129 2.7129 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4457 2.6708 3.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 0.8158 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 1.6645 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 2.5858 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 2.8855 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 1.2317 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -1.0060 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -0.3150 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 1.6552 -5.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 1.7159 -5.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 1.0416 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -0.1534 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 0.5112 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -2.3969 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9885 -0.3197 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 0.6533 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 0.1747 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8217 -1.9630 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2041 0.1625 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0649 -1.6975 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 -3.3784 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 -0.6120 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6094 0.8735 -2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -0.9437 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.1964 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.7657 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -1.2546 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 0.8382 4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 0.0140 4.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 2.6370 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 2.2951 4.2276 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 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 7 15 1 0 15 16 1 0 16 17 2 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 1 0 22 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 18 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 4 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 2 1 0 35 6 1 0 14 8 1 0 34 16 1 0 29 20 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 4 47 1 1 9 48 1 0 10 49 1 0 12 50 1 0 13 51 1 0 14 52 1 0 17 53 1 0 20 54 1 1 22 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 25 59 1 1 26 60 1 0 27 61 1 6 28 62 1 0 29 63 1 0 30 64 1 0 31 65 1 0 33 66 1 0 37 67 1 1 38 68 1 0 39 69 1 0 40 70 1 0 41 71 1 6 42 72 1 0 M END