HMDB0093895 RDKit 3D DG(18:0/0:0/12:0) 102101 0 0 0 0 0 0 0 0999 V2000 10.7053 2.8019 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5779 2.6051 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7785 2.9684 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6006 2.0441 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6811 2.2683 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 1.2154 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.3037 3.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 0.3979 3.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -1.0567 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -1.8255 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 -1.6780 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -2.0960 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.8899 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -2.2626 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 -3.6702 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -4.3399 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -3.8611 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -2.5310 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -2.0404 -1.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -1.8222 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -0.5984 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -0.4733 -1.8853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5985 -0.6972 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -1.4539 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.3477 -3.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -0.2175 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 0.7612 -2.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 -0.3077 -4.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 0.6309 -5.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1236 0.4907 -4.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 0.6024 -2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3485 0.4693 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 0.5540 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 1.8424 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3724 1.8235 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6825 1.6563 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3857 1.6819 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4545 0.5319 3.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0953 1.8748 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0055 3.6627 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3275 2.9520 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8256 1.5241 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4694 3.2378 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 4.0298 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4233 2.7661 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 2.1779 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 0.9900 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 2.1339 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1696 3.2474 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 0.2556 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 1.4783 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 1.2404 4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 2.3676 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.7194 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 0.7076 4.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -1.5407 3.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -1.2965 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4066 -1.8108 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -2.9441 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -2.3828 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -0.6722 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -3.1767 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.5642 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.5482 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -0.8282 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -2.0599 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.5234 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -4.2663 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -3.9125 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -5.4198 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -4.5290 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -4.5442 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -3.8870 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -0.3720 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 0.2504 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 0.5540 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 0.1282 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 -2.4834 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -1.3145 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -0.2933 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -1.3542 -4.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4743 1.7129 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 0.4725 -6.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5351 -0.5451 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8581 1.2400 -4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5990 1.5879 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 -0.2719 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9928 1.3078 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7505 -0.5155 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0823 0.2992 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4206 -0.2536 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 2.0421 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2833 2.6457 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6991 0.9891 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8485 2.7662 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1788 0.6869 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4035 2.4472 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3772 1.5457 3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9254 2.6662 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7775 0.0825 4.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4965 -0.2681 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3846 0.8776 3.7910 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 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 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 6 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END