HMDB0071001 RDKit 3D TG(a-25:0/16:0/i-14:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 -2.2220 -6.0020 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -5.7181 2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -4.6913 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -4.3373 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -3.3480 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -3.6173 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -4.6168 -2.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -6.0445 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -6.8047 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -6.7150 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -7.5387 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -7.2683 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -5.8955 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -5.9291 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 -4.6765 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -3.5073 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -3.5115 2.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -2.4139 1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -1.2928 1.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5792 -0.0619 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 1.0346 1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 2.2911 1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.3358 2.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 3.4879 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 4.6665 2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 5.9331 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 7.1219 2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 7.6585 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 6.8689 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 7.4746 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 7.7622 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 8.6586 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 8.8608 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 7.5787 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 6.8303 -2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 5.5523 -3.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 4.6881 -3.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 3.4433 -4.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 2.5084 -4.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 1.2427 -5.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 1.5005 -6.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 0.2038 -7.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.6095 -6.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -1.9078 -7.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.7713 -7.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 -2.5936 -6.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -2.8930 -5.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -0.9960 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 0.1163 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 0.5550 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 0.0317 -1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.7133 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 1.7354 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 2.8694 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 2.8472 2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 1.5621 3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 1.6792 5.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 0.5054 5.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -0.7410 5.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -1.9620 6.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -2.3778 5.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 -2.7668 4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1931 -3.1553 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 -1.8160 3.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -5.1160 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -6.1195 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -6.9232 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -5.2698 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -6.6694 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -5.0233 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 -3.7887 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -5.2369 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -3.8221 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.3613 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -3.0498 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -3.8222 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -2.6230 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -4.3991 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 -4.2990 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -6.2826 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -6.5320 -3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -7.9008 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -6.6300 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -7.1605 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -5.6775 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -8.6200 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -7.6094 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -7.9818 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -7.5121 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -5.0806 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -5.6947 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -6.1955 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -6.8064 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -4.4387 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -4.9351 2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -1.5119 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -0.2578 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.0900 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 3.6929 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 3.4323 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 4.5942 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 4.4345 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 6.1444 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 5.7604 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 7.9811 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 6.9809 3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 8.0366 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 8.6495 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 6.5908 3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 5.8680 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 8.3745 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 6.7363 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 6.7473 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 8.1915 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 9.6117 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 8.2409 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 9.4618 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 9.4805 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 7.7538 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 6.8907 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 7.4388 -3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 6.5703 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 4.9741 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 5.8334 -4.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 5.1870 -4.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 4.3891 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 2.9083 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 3.7177 -5.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 2.9883 -5.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 2.2059 -4.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.6850 -4.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.6419 -5.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 2.0022 -7.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 2.1965 -6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 0.3924 -8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -0.4173 -7.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -0.0282 -6.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -0.8792 -5.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -1.6831 -8.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 -2.5651 -8.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -3.8514 -7.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -2.6612 -6.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -3.5622 -6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -1.9168 -6.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -3.5394 -4.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -3.4583 -5.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -1.9855 -4.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -0.8266 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -1.8426 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 1.5762 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 2.6669 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 1.7654 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.7575 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 3.8305 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 2.8809 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.8789 3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 3.7429 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 0.7501 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 1.4063 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 2.6403 5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 1.8338 5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 0.4671 5.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 0.7331 6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.5423 5.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -0.8312 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -2.8224 5.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 -1.8770 7.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1741 -1.6593 6.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 -3.2978 6.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -3.7339 4.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3754 -3.9305 4.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3775 -3.5064 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8244 -2.2508 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 -0.7488 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -2.0218 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 -2.0241 2.6793 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 2 0 16 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 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 44 46 1 0 46 47 1 0 19 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 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 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 19 96 1 1 20 97 1 0 20 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END