HMDB0092981 RDKit 3D DG(10:0/a-15:0/0:0) 87 86 0 0 0 0 0 0 0 0999 V2000 -11.4738 -0.0219 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5017 -1.5043 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2870 -2.1642 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0341 -1.8696 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -0.5324 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -0.0599 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 1.3196 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 1.8611 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 0.9907 2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 0.8282 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 1.2693 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 0.2051 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 0.0187 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.2923 -0.5093 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5649 2.2923 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.8329 -2.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 0.9142 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 1.1325 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 1.6649 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 0.7400 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 0.8343 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.1284 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -0.2177 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -0.7189 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -0.0051 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 -0.5508 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4558 -0.4083 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8433 -0.9545 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 -0.2100 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8560 -0.7421 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8014 -2.1970 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7681 -0.6366 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9358 0.7739 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5164 0.2976 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8089 0.4263 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2811 0.3911 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4358 -1.9153 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7127 -1.8692 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2133 -2.0681 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4519 -3.2950 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2169 -2.5998 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1849 -2.1276 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9980 0.2173 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4453 -0.6271 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8725 -0.0140 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2961 -0.7698 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 2.0254 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 1.3259 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 2.0199 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 2.8566 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7289 1.4547 3.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -0.0294 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -0.5959 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -0.5842 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.7785 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 2.7549 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 3.1491 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 2.5809 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.3086 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 1.4036 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 1.8750 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 0.8969 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -1.1664 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 0.0181 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 0.8538 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -0.8288 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -1.8354 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -0.7692 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 1.0741 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -0.2859 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.1124 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 -1.6041 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6063 0.6668 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 -0.9016 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -2.0309 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 -0.9638 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 0.8686 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8785 -0.3637 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2970 -0.1070 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8694 -2.8340 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 -2.4403 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7910 -2.3898 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4473 -1.2534 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7835 -1.0306 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3578 0.9597 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 1.0207 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5927 1.5324 -0.0116 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 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 23 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 30 32 1 0 32 33 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 13 53 1 0 13 54 1 0 14 55 1 1 15 56 1 0 15 57 1 0 16 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 M END