HMDB0042095 RDKit 3D TG(14:0/15:0/20:0) 158157 0 0 0 0 0 0 0 0999 V2000 0.8897 4.3230 3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 3.2071 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 3.5153 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 2.4913 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 2.8901 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 4.1984 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 4.3283 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 3.3715 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 3.5332 -4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 2.5880 -5.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 2.7005 -6.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.3845 -6.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 0.9560 -6.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 0.7241 -7.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.7061 -6.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -1.0322 -7.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.1888 -6.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -0.4690 -7.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.4177 -6.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 0.1478 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 -0.9405 -4.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 1.0848 -4.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 0.6986 -2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 1.8432 -1.8681 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0502 3.0133 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 2.6779 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 2.2633 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 2.1630 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.9046 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 0.4197 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.4208 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -1.8988 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -2.6468 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -4.1248 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -4.7847 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -4.6247 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -5.2079 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -6.6536 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -7.3275 3.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -6.9211 3.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -5.5395 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 1.4101 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 1.3949 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 1.8424 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 0.9116 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 1.9939 2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 1.4934 4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 2.6258 4.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 2.3171 6.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 1.1807 6.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 1.3195 5.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 0.0995 6.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.1625 5.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -1.0088 6.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -2.3154 5.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -3.4590 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -3.3712 5.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -4.5902 6.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 4.4026 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 4.1635 3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 5.2967 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 2.2620 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 3.1140 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 3.7042 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 4.4728 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 2.3463 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.5347 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 2.0530 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.0041 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 4.3890 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 5.0022 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 5.3642 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 4.1572 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 2.3306 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 3.6910 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 3.2159 -4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 4.5622 -4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 1.5292 -4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 2.8243 -5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 3.7678 -6.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 2.0605 -7.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 3.0351 -6.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 2.5862 -7.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.3018 -7.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 0.6817 -5.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 1.4018 -6.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 0.9414 -8.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -0.9024 -5.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -1.4161 -7.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -2.1307 -7.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.7391 -8.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.3877 -5.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.8659 -7.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -1.5166 -7.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -0.3019 -8.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 1.4909 -6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.1282 -6.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.3159 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 -0.1121 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 2.1592 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 3.8928 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 3.2670 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 2.4743 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 2.1458 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 0.1909 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 0.2328 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -0.2054 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -0.1515 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -2.0289 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.2614 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -2.3367 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -2.3154 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 -4.3006 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -4.5771 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -5.8425 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -4.3273 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -3.5718 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -5.1610 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -5.0348 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -4.6174 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -6.7630 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -7.2443 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -7.2572 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -8.4589 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 -7.1259 3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -7.6531 4.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -4.8413 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -5.1325 4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -5.6122 5.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 0.6384 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 0.0553 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 2.9339 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 2.2079 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 1.2391 4.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 0.6633 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 2.9376 4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 3.5286 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.0505 6.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 3.2378 6.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.2362 6.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 1.0978 7.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 2.1864 6.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 1.4656 4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 0.1559 7.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.8332 6.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 1.0882 6.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.2494 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 -1.0545 7.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -0.8836 5.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -2.4665 6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -2.3312 4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -4.3815 5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -3.4593 7.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -3.5166 4.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -2.4541 5.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -5.4520 6.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 -4.8353 5.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -4.2866 7.1884 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 24 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 23 98 1 0 23 99 1 0 24100 1 1 25101 1 0 25102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 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