HMDB0050713 RDKit 3D TG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 179178 0 0 0 0 0 0 0 0999 V2000 -4.6194 -3.9356 -5.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -2.7152 -5.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 -1.8248 -6.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -0.6161 -6.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 0.0776 -5.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 0.4112 -4.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -0.0237 -3.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -0.9058 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.2470 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.7760 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -2.0678 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -3.1593 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -3.9867 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -4.0520 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.0733 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.9875 3.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -2.5091 3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -1.5235 4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -0.9062 5.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -0.0139 3.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 0.2764 3.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 0.5205 3.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 1.3854 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 2.6861 2.5005 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9965 3.5108 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 3.0470 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 3.6931 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 4.6696 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 3.4002 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 4.1783 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 3.7525 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.3802 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 1.9945 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 0.8867 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -0.4769 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -0.7998 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 -2.3152 -2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -2.7685 -3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -3.7505 -3.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -4.5834 -2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -6.0426 -2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -6.7065 -4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -6.7187 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -7.3949 -5.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -8.7992 -5.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -9.6445 -4.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -11.0242 -4.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 2.7595 2.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 3.4691 3.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 4.0673 4.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 3.5788 4.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 4.8100 3.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 5.0267 3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 6.2434 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 6.6154 3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 5.5213 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 4.9451 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 5.2612 4.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 4.2077 5.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8544 3.7194 6.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1269 4.2452 5.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 3.4052 5.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1765 2.1575 4.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2949 1.0378 5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 0.3574 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 0.0468 3.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 0.3043 4.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 1.1505 3.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 1.3988 4.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.0584 5.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 0.3921 6.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -4.2549 -6.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -4.7088 -4.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -3.6537 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -2.3392 -4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 -3.0690 -5.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -2.2508 -7.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.0664 -7.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -0.5205 -4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 1.0957 -5.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 1.0693 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.3133 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -0.9406 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.8780 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 0.6960 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -0.3296 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -1.9030 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -2.3530 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -3.2998 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -4.7881 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -5.0633 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -3.3279 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -5.0826 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -4.2774 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -2.1053 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 -3.2880 4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -2.0100 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -3.3750 3.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -2.1093 5.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.7786 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.3213 5.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -1.7229 5.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 0.9278 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 1.5971 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.2729 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 4.5568 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 3.4719 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 2.3570 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 3.7241 -3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 5.2556 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 4.0080 -3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 3.6426 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 4.5144 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 1.6499 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 2.4617 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 2.9029 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 1.8005 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.3424 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.8927 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -1.0335 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -1.0249 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.3018 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -0.5601 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.5182 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -2.7783 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -2.1735 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -3.9380 -4.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -4.4410 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -4.2643 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -6.1087 -3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -6.6021 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -7.7860 -4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -6.3154 -5.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -7.2415 -3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -5.6514 -4.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 -6.8237 -6.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -7.4257 -5.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -9.2485 -6.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -8.8837 -5.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -9.7675 -4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 -9.2423 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -11.6887 -4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -11.5299 -3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -10.9015 -4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 3.6882 5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 2.6849 3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 5.7037 3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 4.7504 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 5.1576 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 4.1475 3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 6.2182 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 7.1105 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 7.0015 4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 7.4640 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 5.1515 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 4.1267 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 5.9321 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 6.0180 4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 3.7831 5.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 2.9741 6.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0732 5.2463 5.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 4.5749 6.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 3.9909 4.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1253 1.7881 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4237 1.2639 5.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 0.2923 5.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6057 0.0794 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -0.4596 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -0.7287 4.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 0.6821 5.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 2.1071 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 0.6198 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 1.9478 5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 1.9127 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -0.5746 5.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.4046 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 0.8815 6.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.5028 6.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 1.0862 5.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 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 24 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 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 0 23104 1 0 24105 1 1 25106 1 0 25107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 47144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 66168 1 0 67169 1 0 67170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 71177 1 0 71178 1 0 71179 1 0 M END