HMDB0068190 RDKit 3D TG(22:0/15:0/12:0) 158157 0 0 0 0 0 0 0 0999 V2000 -3.3056 2.6894 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 1.2443 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 0.9942 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.4238 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -0.8000 -2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.0277 -3.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -0.0635 -3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 0.7774 -4.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 2.2574 -4.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 2.8371 -3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 4.3315 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 4.8741 -2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 6.3236 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 6.7459 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 5.8923 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 5.9991 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 5.1465 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 5.1252 3.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 4.8077 3.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 4.6264 5.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 3.4905 5.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 2.2212 4.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 2.1162 4.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 1.0704 5.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -0.0565 4.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -1.2917 4.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9048 -1.0056 4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -2.1745 4.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -2.1570 4.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -1.0619 4.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -3.3225 4.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.4029 4.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 -3.6000 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -2.5871 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -2.8677 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -4.1674 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 -4.5229 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -4.7461 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 -3.6313 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1480 -4.1539 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8105 -5.3751 -2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -2.2580 3.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.4099 3.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -3.7691 5.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -4.3041 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -3.3998 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -2.3693 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -1.3250 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -0.3521 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 0.7668 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 0.4303 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -0.3818 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -0.6261 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8571 -1.4397 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -2.8103 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -3.5745 -2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 -3.7441 -4.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -4.5376 -4.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 2.8302 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 3.2851 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 3.0224 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 0.5761 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 1.0676 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 1.7486 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.1727 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.1019 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -0.6285 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 -0.8358 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -1.8634 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 1.0730 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -0.4120 -4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 0.2118 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.1054 -3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 0.4810 -5.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 0.6373 -4.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 2.7494 -5.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 2.5095 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 2.4308 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 2.7653 -3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 4.8592 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 4.3717 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 4.6950 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 4.3166 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 6.6318 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 6.9549 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 6.5351 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 7.7990 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 6.3389 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 4.8545 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 5.8265 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 7.0806 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 5.3711 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 4.0545 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 4.3627 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 6.1009 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 3.9670 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 5.7401 3.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 5.5494 5.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 4.4480 5.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 3.6743 5.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 3.3105 6.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -0.3093 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.2679 3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -1.6627 5.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -0.1919 5.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.6200 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 -3.3360 5.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -4.2722 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 -4.2988 4.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 -2.5246 4.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 -3.6224 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 -4.6397 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -2.5153 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -1.5964 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6875 -2.7227 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -2.0667 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -5.0241 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -4.2169 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -5.4642 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -3.7737 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 -5.6721 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 -5.0030 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7112 -2.6925 -2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7435 -3.4247 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 -4.3944 -4.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8611 -3.3355 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8767 -5.3807 -3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 -5.3575 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3131 -6.3093 -3.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -4.7108 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -5.1208 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -4.0221 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -2.9721 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -1.8451 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -2.8963 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.8060 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.7683 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 0.0790 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -0.8957 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 1.4637 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 1.4016 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 1.3789 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -0.1098 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 0.2514 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -1.2867 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 0.4031 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.0354 -3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 -1.5214 -4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -0.9411 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -2.7027 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -3.3937 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 -3.1559 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 -4.6137 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -4.2946 -4.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -2.7614 -4.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3714 -4.0859 -3.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4693 -5.5849 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -4.4605 -5.4560 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 31 32 1 0 32 33 1 0 33 34 1 0 34 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 26 42 1 0 42 43 1 0 43 44 2 0 43 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 57 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 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END