HMDB0072444 RDKit 3D TG(10:0/16:0/i-14:0) 131130 0 0 0 0 0 0 0 0999 V2000 -4.9863 -2.5758 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -1.8238 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -0.3524 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 0.4909 -2.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 1.8766 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2622 2.9728 -2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 3.1967 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 2.3071 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 2.1103 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 3.4242 -3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.2186 -4.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 2.2532 -4.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 2.7526 -3.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.7167 -3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 2.1812 -3.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.2580 -3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 1.4205 -3.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 0.2211 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -0.6362 -2.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4403 -0.3966 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -0.6222 0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -0.3750 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 0.0311 1.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -0.5560 2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -0.0614 3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 1.3924 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 1.9330 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 3.4112 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 4.2518 2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 5.6875 2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 5.9029 2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 5.4846 3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -2.0348 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6349 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 -3.9381 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.5034 -2.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -4.7597 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -4.8174 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -3.4674 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -2.8811 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -1.5342 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -0.8728 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -0.6443 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 0.0131 3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -0.8179 3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.1661 4.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -2.9652 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -3.1781 4.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -4.3228 5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -2.2028 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -2.2165 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0766 -3.6654 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -1.8301 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 -2.1951 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -0.4313 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -0.1166 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 0.4306 -3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9346 -0.1151 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7765 1.9221 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 2.1839 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 3.1205 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 3.9743 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 3.3195 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 4.2579 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 1.4181 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 2.9202 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 1.4714 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 1.6831 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 4.0354 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 3.9586 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 2.7722 -5.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 4.1714 -5.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 1.2595 -4.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.1318 -5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 2.8284 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 3.7495 -4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 1.5315 -4.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 0.7593 -3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 2.2087 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 3.1927 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -0.2775 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 -0.9143 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 0.7021 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -1.6654 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -0.1279 3.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -0.6907 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -0.2960 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 2.0014 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 1.6047 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.9292 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 1.4424 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 3.7525 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 3.5093 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 4.2579 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 3.9731 3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 6.3896 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 6.0217 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 5.3801 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 6.9916 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 4.4495 4.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 5.5385 3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 6.2243 4.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -2.1357 -3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 -2.6794 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -5.8192 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -4.3757 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -5.2326 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -5.5357 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -2.8049 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -3.4952 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -2.7946 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -3.5847 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -1.7021 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 -0.9176 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -1.4124 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 0.1453 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 0.0540 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -1.5687 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.0604 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.0273 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 -0.9312 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -0.2697 4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -2.1029 4.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -2.6944 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -2.4634 5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -4.1374 4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -3.3362 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.4014 4.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.1650 6.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -4.9472 5.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -4.8059 4.3948 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 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 19 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 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 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 19 81 1 6 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END