HMDB0115814 RDKit 3D PA(i-14:0/i-12:0) 95 94 0 0 0 0 0 0 0 0999 V2000 12.3009 -0.4420 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2992 0.9953 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 1.8324 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 1.6201 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8506 1.5732 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2565 0.2156 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7684 -0.3345 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 -1.6894 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0495 -2.0133 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -1.4193 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 0.0353 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 0.4295 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -0.2519 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.2797 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.1871 -1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -0.2263 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 0.0498 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -0.4843 0.6569 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4745 -0.3330 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -1.1151 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -0.9920 -3.0867 P 0 0 0 0 0 5 0 0 0 0 0 0 0.8155 -0.7772 -3.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -2.4817 -3.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 0.2466 -3.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.1749 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 -0.5050 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -1.7543 2.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 0.2543 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -0.2458 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -0.1633 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5509 -0.5883 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 0.2691 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9789 -0.1089 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2010 0.0362 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6076 -0.2809 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6091 0.6463 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3354 2.0915 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9517 0.3165 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3170 -0.9013 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6086 -1.0005 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 -0.6279 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0294 1.1075 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4557 1.8536 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9707 1.3246 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1844 2.8251 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8272 1.2352 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3086 2.7154 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 2.1372 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0425 2.1602 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 0.4270 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.4773 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 0.4658 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6998 -0.4154 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 -2.0316 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0909 -2.3827 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -3.1552 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -1.9587 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -2.0103 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -1.7433 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 0.5618 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 0.4885 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.2524 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.5161 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.0442 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -1.3315 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -0.2690 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 1.1840 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -1.5896 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -0.7326 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 0.7043 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -3.1712 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.1187 -3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 0.1795 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 1.3253 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 0.4534 3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -1.2697 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 0.8775 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -0.8453 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 -1.6437 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 -0.4226 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 0.2323 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4428 1.3412 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7111 0.5076 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1471 -1.1655 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8304 0.9932 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5573 -0.7587 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7261 -0.2309 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8540 -1.2948 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6974 0.5169 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2839 2.4000 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0148 2.7196 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5523 2.2614 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6168 1.1785 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7398 0.0849 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4210 -0.5729 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 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 2 0 21 23 1 0 21 24 1 0 18 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 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 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 17 66 1 0 17 67 1 0 18 68 1 6 19 69 1 0 19 70 1 0 23 71 1 0 24 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 M END