HMDB0241961 RDKit 3D N-Oleoyl Isoleucine 73 72 0 0 0 0 0 0 0 0999 V2000 7.5535 4.2983 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 3.4853 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 2.5166 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 1.7674 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 0.7393 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 1.4238 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 0.6054 3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -0.1679 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -1.1951 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -1.2809 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.3558 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.0761 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -2.2173 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.8051 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -2.9710 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -3.6806 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -2.8120 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -2.2221 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -2.5133 -1.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -1.3162 -0.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -0.7839 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -1.4330 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6872 -2.2568 -1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8854 -1.1012 -3.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 0.6852 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5881 1.0701 -3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 1.5486 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 1.3560 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 5.3481 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 4.2801 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1584 3.8526 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 2.8644 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 4.1303 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 3.1775 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 1.8991 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 2.4360 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9808 1.1914 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 -0.0424 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 0.2343 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 1.9209 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 2.2740 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -0.0586 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 1.3354 4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 0.4973 3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -0.6979 4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.0015 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -2.1440 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -0.0164 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.4890 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.5109 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -0.3603 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -2.7176 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -2.9629 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -0.9621 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -1.4256 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -3.6361 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -2.5896 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -4.4627 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -4.2886 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -1.9522 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -3.3346 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -1.0752 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -1.1192 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8067 -1.5081 -4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 0.9468 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 0.3689 -4.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 2.0620 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6771 1.2113 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 2.6142 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 1.5157 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 1.2213 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 0.5371 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 2.2663 -0.1596 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 1 0 7 8 1 0 8 9 1 0 9 10 2 3 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 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 2 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 5 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 17 61 1 0 20 62 1 0 21 63 1 0 24 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 M END