HMDB0115892 RDKit 3D PA(i-22:0/13:0) 122121 0 0 0 0 0 0 0 0999 V2000 -13.3355 3.9463 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9131 2.4819 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7639 1.7031 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4597 0.2342 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0167 -0.0375 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7654 -1.5440 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3497 -1.8500 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3819 -1.2058 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9509 -1.5553 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -1.0922 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6838 0.3990 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 1.0792 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 0.4859 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 0.1671 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 0.3359 1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -0.2384 1.4404 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1069 -1.4979 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -2.0720 2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -2.5777 1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -2.5364 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -3.1677 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -3.6991 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -2.7618 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.6571 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -2.1550 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -3.0365 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -3.4601 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 -2.4617 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -1.5889 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -0.6915 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 0.2781 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 -0.4571 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 0.3041 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7866 1.1345 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 2.2596 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6777 3.0404 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6385 2.1952 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8361 3.0466 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8089 2.1721 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0796 1.6600 2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3865 1.0903 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 0.6918 2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 1.9153 1.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 2.8999 2.9119 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.9259 2.2555 4.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.1880 2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 4.3954 2.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3106 4.0341 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5660 4.5574 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5248 4.3508 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8399 2.4156 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1085 2.1465 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8352 1.8764 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5845 2.0685 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6274 -0.1978 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1004 -0.2842 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3882 0.4712 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8195 0.3745 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4906 -2.0588 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0066 -1.8914 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2189 -2.9518 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2051 -1.4978 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5469 -1.6402 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4610 -0.1205 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 -2.6553 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2633 -1.1107 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5386 -1.3648 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2445 -1.5675 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4070 0.6466 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7020 0.7631 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 2.1580 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 0.8748 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -0.4894 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -1.2704 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -2.2142 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -2.5149 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -4.0544 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -4.3077 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -4.5186 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -2.2876 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -3.3675 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.9921 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -1.0741 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -2.7400 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -1.3207 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -4.0081 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -2.6199 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -4.1581 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -4.1740 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.7807 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -3.0506 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -2.1814 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -0.9227 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 -1.2808 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 -0.0686 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 0.7643 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0605 1.0455 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -1.0959 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2844 -1.2488 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2715 -0.3708 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1581 0.9822 -3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 0.4436 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 1.5375 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 1.8756 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 2.9900 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0927 3.5107 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3256 3.8762 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 1.8118 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9993 1.3015 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3271 3.5016 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5106 3.8422 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6646 2.8367 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8363 1.5293 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5499 0.7177 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3615 2.4472 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3519 1.3548 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8680 0.1039 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4759 0.9483 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 0.1941 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.8119 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 3.9811 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 4.2919 2.7037 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 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 39 41 1 0 16 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 40113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 46121 1 0 47122 1 0 M END