HMDB0115734 RDKit 3D PA(a-21:0/i-13:0) 119118 0 0 0 0 0 0 0 0999 V2000 14.8615 -2.8384 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7288 -3.8087 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4620 -3.1575 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7557 -2.4324 -2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6993 -2.3709 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3694 -1.2171 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4829 -0.4894 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2353 0.0932 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5152 1.1094 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2121 1.6258 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 2.2412 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 2.7989 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 1.7253 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 2.3276 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 2.8998 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 1.8127 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 0.7203 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 1.2702 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 1.8312 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 2.4078 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 1.4575 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 1.5081 -1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 0.5854 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -0.2813 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 0.5479 -0.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8445 1.3972 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 2.0754 1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 3.0213 2.3248 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8230 2.7177 3.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 2.6353 2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 4.6690 2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 -0.1458 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 0.1361 -2.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 1.0817 -3.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 -0.5287 -3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -1.5172 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0615 -0.9754 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0171 0.0561 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9377 0.5999 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0162 -0.2573 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7427 -1.5537 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0510 -2.1571 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7134 -1.2971 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9915 -2.0073 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9035 -2.2045 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6373 -3.3279 2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1507 -2.8752 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7973 -3.1764 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6794 -1.8241 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5620 -4.4896 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 -4.4840 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7682 -4.0123 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 -2.6161 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7970 -1.3270 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7124 -2.8243 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2833 -3.0417 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7699 -2.0068 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2774 -1.5006 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7051 -0.4772 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0708 0.3569 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1863 -1.1053 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 0.6540 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5061 -0.6475 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1072 0.7268 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0570 2.0076 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6471 0.7039 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3609 2.3254 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 3.0261 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0429 1.4271 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 3.6008 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 3.1686 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 0.8286 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 1.3832 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 1.6799 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 3.2145 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 3.7159 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 3.3566 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 2.2536 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 1.3509 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -0.0507 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 0.3296 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 2.0061 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 0.4119 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.0536 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 2.6348 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 2.6985 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 3.3209 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.8721 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -0.9512 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 1.2791 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 0.7471 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 2.0976 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 2.2789 3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 4.8314 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 -0.9617 -4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 0.2685 -4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -2.3294 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8345 -2.0733 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -0.4265 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4533 -1.7627 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4418 0.9045 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5808 -0.3763 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4187 1.5462 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3438 1.0219 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6241 0.4229 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7092 -0.4561 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4526 -2.2693 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9642 -1.5728 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7202 -2.4217 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7630 -3.1065 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0733 -0.3131 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0482 -1.1714 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4486 -1.3363 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7387 -3.1618 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9584 -2.1735 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8519 -1.3521 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7077 -3.1972 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4845 -3.5533 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5594 -4.1213 1.7790 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 3 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 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 25 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 24 88 1 0 24 89 1 0 25 90 1 6 26 91 1 0 26 92 1 0 30 93 1 0 31 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 46119 1 0 M END