HMDB0109371 RDKit 3D TG(18:0/22:0/i-17:0) 182181 0 0 0 0 0 0 0 0999 V2000 -4.3714 9.8210 4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 10.8884 5.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 11.2407 5.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 9.9663 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 10.2080 5.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 8.9932 5.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 7.8489 4.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 8.2049 3.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 7.0434 2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 6.5298 2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 5.3594 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 4.8673 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 3.7154 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 3.3441 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 2.1577 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 1.7800 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4368 1.4158 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 0.2805 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -1.0212 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -2.0942 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 -2.3515 3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 -3.3883 3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -3.6500 5.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 -4.0558 2.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -4.9990 3.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8760 -6.3740 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -6.3294 1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -7.4134 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -8.5339 1.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -7.2023 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 -5.7584 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -5.1594 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -5.2544 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -4.5046 -4.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -3.0376 -4.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -2.4042 -3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -2.3577 -4.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -1.8006 -3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.6508 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -4.0418 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -4.9684 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -4.5683 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -4.3981 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -4.0484 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.7964 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -1.5910 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -4.7025 2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -3.4223 3.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -2.8419 3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -3.5219 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -1.4611 3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 -1.1913 3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 0.2231 3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 1.2653 3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 1.3634 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 2.4428 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 2.8007 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.7411 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 2.4269 -2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 1.5662 -3.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 0.5099 -3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -0.3744 -4.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -1.0869 -5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.9880 -6.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -2.6422 -6.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -1.2984 -7.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 9.9666 3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 8.7944 4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 9.8700 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 10.4317 6.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 11.7841 5.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 11.5252 4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 12.0422 5.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 9.6276 6.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 9.2589 4.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 10.6499 4.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 10.9449 6.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 9.2719 5.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 8.6043 6.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 7.0143 5.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 7.4672 4.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 8.4942 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 9.0588 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 6.2484 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 7.4608 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 6.1017 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 7.3183 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 5.7706 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 4.5531 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 5.6959 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 4.5556 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 2.8601 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 3.9060 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 3.1664 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 4.2258 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 1.3176 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 2.5271 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 0.9918 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7204 2.6793 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 2.2990 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 1.0803 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 0.5031 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 0.1066 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -0.9646 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 -1.4063 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -1.9169 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 -3.0383 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2191 -2.7020 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -1.4511 3.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -5.0755 4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 -6.5735 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -7.1376 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -7.4866 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -7.7881 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -5.2159 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -5.5955 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -4.1112 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 -5.6643 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -6.3229 -3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -4.9569 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -4.6748 -5.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 -4.9179 -5.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -2.5456 -5.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -2.9066 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -1.3391 -3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -2.9505 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -1.6762 -4.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -3.3317 -4.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -0.7956 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.7296 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -2.1817 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -2.6830 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -4.4729 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -3.8271 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -5.2306 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -5.9598 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -3.6023 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -5.3401 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -5.3443 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -3.5470 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -4.8655 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -3.9338 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 -2.5840 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -2.9179 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -0.7063 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -1.2893 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -1.8248 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -5.4219 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -4.9111 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -0.7474 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.3411 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -1.9132 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -1.2532 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 0.3938 3.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 0.3394 4.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 2.2575 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.1564 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.3915 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 1.4981 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 2.1860 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 3.3281 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 3.4266 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 3.5546 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 1.2818 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 0.9611 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 2.9846 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 3.2560 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 1.1550 -4.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 2.2182 -4.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 1.0479 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -0.0764 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -1.1183 -4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.2228 -5.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -0.4082 -5.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -1.8011 -4.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -2.8411 -5.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.2876 -6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -3.2220 -7.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -1.8565 -7.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 -1.7665 -7.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -1.5061 -8.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -0.2306 -7.2038 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 2 0 28 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 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 25 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 25110 1 1 26111 1 0 26112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END