HMDB0115679 RDKit 3D PA(22:0/i-24:0) 155154 0 0 0 0 0 0 0 0999 V2000 20.7067 -0.5865 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6073 0.2831 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3029 -0.1478 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0714 -1.5971 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8203 -2.1836 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6279 -1.4379 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3221 -1.9668 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2418 -1.9298 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3713 -0.6595 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4499 0.4664 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0570 0.3631 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0824 -0.5543 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7433 -0.3373 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7278 -1.3539 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -1.2807 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 0.0605 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4008 0.5232 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -0.2733 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -0.2571 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -0.9635 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.9243 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.4476 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 1.4924 -1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7088 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 2.0478 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 2.2273 1.3881 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0552 1.4193 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 0.0802 2.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -1.0144 3.4939 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6043 -0.6478 4.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -1.1782 3.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -2.5201 2.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 1.7925 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 2.6784 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 3.8531 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 2.4934 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 2.4775 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3674 2.3785 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0598 3.4401 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 3.8435 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 2.8982 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3126 1.6329 -1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 0.7351 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9193 0.1422 -3.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5618 -0.7640 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0642 -0.2117 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2279 0.7517 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4302 0.0697 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0107 -1.0449 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5232 -0.6730 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5809 0.3932 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7788 0.0575 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5571 -1.1602 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0748 -0.9853 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8321 -2.1207 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0655 -2.5772 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9441 -3.0920 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0955 -1.4315 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6484 0.0102 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6016 -0.8330 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8004 -1.5468 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4592 0.0361 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7795 1.3521 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4644 0.4950 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3813 -0.0515 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0456 -1.6258 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9756 -2.1986 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9146 -2.0870 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8201 -3.2584 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7105 -0.3780 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6238 -1.4318 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4658 -1.5622 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3390 -3.0673 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3250 -2.4708 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0597 -2.6612 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4590 -0.3069 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 -0.8718 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5296 0.9742 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9058 1.3053 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0858 0.1270 3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5545 1.3910 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -0.3254 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2049 -1.6343 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5685 -0.3569 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2740 0.6897 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5508 -1.3079 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 -2.3891 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7785 -2.1003 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6486 -1.5217 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 0.8203 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.0097 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 0.5970 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 1.5660 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 0.2851 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -1.2796 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 0.7868 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -0.8318 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -0.4923 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -2.0369 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -1.4202 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -1.5061 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 2.5042 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 2.6153 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 3.2806 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 1.6582 3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 1.6900 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.7922 4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.8068 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 1.4511 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 3.1740 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 3.3631 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 1.6033 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 1.3237 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 2.4543 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1839 3.2194 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 4.3978 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6558 4.6635 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 4.5089 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1516 2.6756 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 3.4754 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 1.0692 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 1.9857 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -0.1160 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 1.2464 -3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6697 0.9334 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -0.4635 -4.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8193 -1.5876 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3945 -1.3735 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2877 0.3620 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4371 -1.0651 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9067 1.4767 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5418 1.2444 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1955 -0.2853 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1880 0.8764 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8871 -1.4332 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2549 -1.8510 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9506 -1.5905 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7193 -0.3358 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8737 0.6344 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1312 1.3169 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5814 0.0191 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4983 0.9222 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9895 -2.0907 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4233 -1.2318 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7087 -0.0473 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2092 -0.6960 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1288 -3.0081 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1351 -1.8230 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5378 -3.3471 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3956 -2.4344 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9404 -3.4608 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5890 -4.0423 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0641 -1.8762 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1599 -1.0825 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7814 -0.6492 0.5307 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 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 1 27105 1 0 27106 1 0 31107 1 0 32108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 57150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 58155 1 0 M END