HMDB0267717 RDKit 3D PA(i-15:0/PGD1) 119119 0 0 0 0 0 0 0 0999 V2000 -13.9228 0.0311 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5147 0.0672 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2320 -1.3125 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8921 -1.4863 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7228 -1.2106 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6910 -2.0964 -0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8113 -1.9778 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4485 -1.9400 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6677 -0.8755 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 -0.6713 1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1177 -1.8900 2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -2.3147 3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 -2.5603 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -1.7499 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1316 -1.5633 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -0.4941 0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5432 0.7814 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 0.9802 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 2.3794 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 2.6760 3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 1.8511 3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 1.9792 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 1.5492 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 0.4328 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 2.4051 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 1.9183 -1.1493 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8759 2.2582 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 1.7486 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 2.0685 -2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 2.8010 -3.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 1.6094 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.6368 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 0.2607 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -0.7186 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -1.2341 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3535 -0.3642 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 0.7564 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 0.6105 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7792 -0.2365 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6311 -1.7048 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -2.3194 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 -3.8062 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6752 -4.2673 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4696 -4.2477 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 2.7503 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 4.0960 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 5.0014 -2.3179 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2443 4.1187 -3.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 6.3205 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 5.5202 -1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4806 -0.8731 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4598 0.9663 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8679 -0.0386 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5437 0.7672 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8429 0.3735 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5229 -2.0461 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9773 -1.4621 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7951 -0.8433 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7948 -2.5300 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -0.1168 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8010 -1.3722 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6873 -3.1919 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6358 -2.2932 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 -2.7565 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9998 -0.0777 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 0.2212 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -3.6049 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -2.6627 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -2.3788 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -2.3948 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -0.4108 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 0.8069 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 1.6175 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 0.2007 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 1.0512 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 2.5411 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 3.1445 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 3.7466 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 2.7550 4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 0.7652 3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 2.0691 4.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 1.3626 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 3.0704 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 0.8751 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 1.8505 -3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 3.3763 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 2.5072 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 1.1581 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 1.0708 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -0.3230 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 1.1888 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -0.1725 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -1.5972 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -0.3359 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 -2.0666 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -1.8531 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0909 -0.9977 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 0.1414 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3130 1.6823 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8320 1.0991 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 1.6681 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8203 0.2993 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 0.1717 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 -0.1401 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4069 -1.9195 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8729 -2.1627 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7183 -1.7956 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2315 -2.0863 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3898 -4.2734 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 -4.3007 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -3.6186 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -5.3176 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0859 -3.7863 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4868 -5.3391 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8227 -3.9846 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 2.4586 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 2.5428 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 6.0942 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 4.9142 -0.9968 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 44 1 0 26 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 16 10 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 6 7 63 1 0 8 64 1 0 9 65 1 0 10 66 1 1 13 67 1 0 13 68 1 0 14 69 1 6 15 70 1 0 16 71 1 6 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 26 84 1 1 27 85 1 0 27 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 49118 1 0 50119 1 0 M END