HMDB0038703 RDKit 3D Carissic acid 81 85 0 0 0 0 0 0 0 0999 V2000 -5.8176 2.7051 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 1.9561 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 1.1526 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 0.5916 3.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -0.2956 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -1.4859 2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -1.6801 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -2.5077 1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -0.6162 3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -0.1833 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.4859 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -1.9884 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.1620 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 0.3743 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.0284 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.5800 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -0.6516 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -0.4939 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -2.0659 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -2.2606 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.2534 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -1.3313 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.1721 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 0.9427 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 0.7152 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 0.3709 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 0.3523 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -0.1697 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 0.1064 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 1.5866 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 0.5641 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 1.1259 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 0.1625 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7022 2.0880 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 3.6005 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 3.1195 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 2.7391 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 0.4393 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 1.8905 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 1.4079 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 -0.0508 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -2.3665 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 -0.1386 4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -1.7106 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.7821 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.8631 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -2.3740 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -2.4089 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -2.4903 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 0.8409 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 0.8908 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.6870 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -1.6529 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 0.5277 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -0.9080 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -1.2081 -3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.4032 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -2.7312 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -2.3780 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -3.2653 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 -1.5073 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.4707 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 1.8995 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 1.2073 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 0.2969 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 1.3846 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 1.3578 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 -0.1037 -3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 1.3433 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -0.2855 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 1.3753 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 0.4620 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -1.1892 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 1.9614 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 2.0740 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 2.0325 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 1.5241 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 1.8889 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 0.7521 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.4864 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -0.3878 0.3128 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 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 13 31 1 0 31 32 1 0 32 33 1 0 32 2 1 0 31 5 1 0 29 11 1 0 29 16 1 0 26 17 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 8 42 1 0 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 12 47 1 0 12 48 1 0 12 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 22 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 30 74 1 0 30 75 1 0 30 76 1 0 31 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 M END