HMDB0110784 RDKit 3D TG(19:0/20:0/i-15:0) 173172 0 0 0 0 0 0 0 0999 V2000 0.3437 -3.0397 -5.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -3.1406 -7.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -2.7354 -8.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -3.4680 -7.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -3.3780 -6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 -1.9579 -6.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -1.9904 -5.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.6310 -4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -0.8094 -3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 0.5183 -2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0778 0.4380 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 -0.1062 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.7782 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 2.1744 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 3.0092 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 3.1436 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 4.0089 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 4.1032 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 4.9160 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 4.4550 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.5120 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 5.1264 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 4.9024 -0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7483 5.9213 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 5.3234 1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 5.8496 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 6.9600 2.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 5.1188 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 3.6546 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 2.9141 3.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 1.4564 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 0.4807 4.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -0.8817 3.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -2.0590 4.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -2.5329 5.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -2.8938 3.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -3.6303 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 -4.0884 3.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -4.9880 4.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -5.5877 3.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -4.7286 3.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -4.1578 4.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -3.4055 4.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -2.2361 3.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -1.5149 3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 4.1542 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 2.8355 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 1.7875 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 2.0332 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 0.4650 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.6547 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.9513 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -1.8544 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -3.0189 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -3.0388 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -2.0434 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 -0.6161 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 0.4100 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 0.7384 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -0.2785 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.3425 3.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.7365 4.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 1.4168 4.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -4.0635 -5.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -2.3493 -5.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -2.8043 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -2.5545 -7.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -4.2093 -7.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -1.6254 -8.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 -2.8973 -9.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -4.5602 -8.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -3.1976 -8.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -3.9496 -6.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -3.8811 -5.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -1.2465 -6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -1.6127 -7.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -2.4251 -4.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -2.6272 -5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 -0.2822 -5.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 0.1153 -4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -1.3556 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -1.4728 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 0.8740 -3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 1.2663 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 -0.3205 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 1.3939 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -1.1248 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 -0.1811 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 0.3377 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.8123 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 2.6458 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 2.1085 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 4.0005 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 2.5199 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 3.6716 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 2.1651 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.0410 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 3.6194 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 4.5909 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 3.0865 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 4.9802 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 5.9773 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 4.0419 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 6.1039 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 6.8696 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 5.5129 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 5.4401 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 3.2994 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 3.2712 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 3.1533 3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1758 3.1531 4.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 1.2578 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 1.1962 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 0.5633 5.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 0.5979 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 -0.8062 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 -0.9855 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 -2.0746 5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 -2.9931 4.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -3.4722 5.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -1.7728 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -1.9761 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -3.5871 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -4.5007 5.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7671 -2.9657 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7427 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -3.2942 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -5.8028 5.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 -4.3961 5.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -6.3980 4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -6.2062 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -3.8675 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -5.3368 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -3.4850 5.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -5.0182 5.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -3.0232 5.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 -4.0828 4.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -2.5271 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 -1.5223 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -1.3013 4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -2.1138 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -0.5416 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 4.3053 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 4.7290 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 0.1662 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 0.6272 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -0.7987 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -0.5028 -3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -2.1986 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -2.7390 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -2.0835 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -0.8831 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -3.2573 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -3.9509 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.9370 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -4.0654 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -2.3147 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -2.2758 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -0.3945 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -0.4178 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 0.1720 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 1.3680 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 1.5648 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 1.3242 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -1.0402 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 -0.8233 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 0.8249 3.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -1.6571 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -0.8561 5.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.4418 5.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 1.1944 3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 1.4248 5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 2.4045 3.9503 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 2 0 26 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 23 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 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 1 24104 1 0 24105 1 0 28106 1 0 28107 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 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END