HMDB0115833 RDKit 3D PA(i-20:0/14:0) 119118 0 0 0 0 0 0 0 0999 V2000 -16.1277 2.4367 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8116 2.4543 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1362 1.1386 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8256 1.0696 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8781 2.1436 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5650 2.0806 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8559 0.7644 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5451 0.7607 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8288 -0.5696 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5221 -0.7958 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 0.2883 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 0.0784 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.1523 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 1.0525 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 1.6124 -0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 0.3094 -2.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 0.2061 -1.5768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7448 0.7462 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 0.7821 -1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 1.4285 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 2.0889 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 1.4347 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 0.3930 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -0.9569 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -2.0873 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -2.4211 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -2.9399 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -2.2220 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.9523 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4248 -0.8231 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -0.9767 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6966 -0.8545 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7817 -1.8118 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4398 -1.9922 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0896 -0.7117 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1222 -0.2003 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8871 0.9721 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1445 2.2278 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2155 3.3064 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2265 2.1206 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -1.2668 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.6670 -0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -3.3148 -0.1046 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3988 -3.8912 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -4.1236 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -3.6150 1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6916 1.5228 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6928 3.3470 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8867 2.4771 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2322 3.3029 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0564 2.5782 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0113 0.9418 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8021 0.3508 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3910 0.0663 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0381 1.1673 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6967 2.0177 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2920 3.1550 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6964 2.3139 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9232 2.9005 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5382 -0.0370 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7234 0.5856 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9248 1.6262 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 0.8332 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8911 -0.5090 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5102 -1.3509 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4014 -0.8885 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9463 -1.7460 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 1.2914 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 0.2674 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -0.8893 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 0.0109 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 2.1706 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 1.0300 -3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 0.7658 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 1.7327 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 0.0801 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.1828 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 2.4508 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 0.6015 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 0.4688 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.9832 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -0.8654 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -2.9981 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -1.9258 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -1.5570 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -3.1904 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -3.4940 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -3.9010 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -2.2526 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -2.9725 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -0.1060 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -0.6401 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 -1.5088 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 0.2056 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 -0.1006 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -1.8496 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0175 0.2218 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4087 -0.9251 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5809 -1.7266 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3425 -2.8437 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3859 -2.6255 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9811 -2.5303 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 -0.9968 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2662 0.0137 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7100 -0.0145 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8904 -1.0505 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7594 1.1966 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 0.7483 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6097 2.6078 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 3.1625 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8004 4.2791 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0804 3.0670 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4101 3.0398 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3942 1.2754 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 2.1887 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.5868 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -1.8665 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -5.0305 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -3.1370 2.0272 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 2 0 14 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 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 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 17 74 1 1 18 75 1 0 18 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 39110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 45118 1 0 46119 1 0 M END