HMDB0268304 RDKit 3D PA(i-21:0/18:1(9Z)-O(12,13)) 131131 0 0 0 0 0 0 0 0999 V2000 18.8049 -0.4790 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8403 -1.2071 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3820 -0.8513 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0323 -1.1819 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6067 -0.8980 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1552 0.5018 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 0.9875 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9677 0.9990 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8783 0.2121 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1681 -0.7180 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8733 -0.6245 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9882 0.3819 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -0.2364 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 0.7857 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 1.6923 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 1.4898 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 0.4431 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -0.9341 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -0.9914 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -2.0339 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 0.0677 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 0.0428 -0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1823 1.0379 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 1.2113 -1.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 1.7285 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 2.1408 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 1.8059 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 0.5540 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.1630 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -0.6551 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -1.3887 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -2.5851 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 -3.2522 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 -2.3281 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6497 -1.9172 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8145 -0.9855 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8015 -1.6476 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0212 -0.7526 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 0.5172 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7274 1.4015 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7166 1.9696 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6698 1.0849 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6283 1.9245 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5910 1.0423 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8253 0.1057 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5914 0.3685 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 0.2038 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 1.4083 1.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 1.4636 3.1243 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3426 0.1941 3.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.7297 4.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 2.7217 2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7475 -0.3154 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0849 -1.1021 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4374 0.5158 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0106 -0.8800 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9221 -2.2975 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 -1.4174 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 0.2320 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3266 -2.2314 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6725 -0.5628 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9262 -1.6130 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4696 -1.2656 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6979 1.2048 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7503 2.1053 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2584 0.9178 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3255 -0.4472 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -1.5361 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.3754 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 1.2161 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4094 0.8262 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4701 -0.6499 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 -1.1232 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5630 1.3390 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 0.2122 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 2.5719 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 2.3413 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 2.4881 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.5304 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 0.6365 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 0.4488 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -1.6199 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -1.3178 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.9633 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 0.8260 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 2.0478 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 2.2911 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 2.5836 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -0.1976 -3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.8000 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -1.0725 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 0.4534 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 0.1774 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -1.2799 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -1.6906 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.6127 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -3.3368 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -2.3776 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 -3.5003 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -4.1801 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 -2.9012 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5456 -1.4630 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 -1.3856 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 -2.8321 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4201 -0.0368 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3019 -0.8047 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3636 -1.9426 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2223 -2.5299 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7018 -1.3325 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4074 -0.5681 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0011 0.3263 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9051 1.0989 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2589 0.8998 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1983 2.2585 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3261 2.7174 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2310 2.7032 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2806 0.3073 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3473 0.5779 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0580 2.5152 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1818 2.6323 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1760 1.7165 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4072 -0.1868 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4426 -0.7939 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9176 0.6504 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1255 -0.3993 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1168 -0.1805 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3301 1.1349 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -0.5765 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.0551 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 0.8591 4.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 2.4048 2.6267 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 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 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 2 0 25 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 8 6 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 22 84 1 6 23 85 1 0 23 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 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 45122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 51130 1 0 52131 1 0 M END