HMDB0099934 RDKit 3D TG(14:0/16:0/i-19:0) 158157 0 0 0 0 0 0 0 0999 V2000 7.8406 4.3324 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 5.1668 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 5.3567 2.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 4.1655 3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 3.1147 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 3.6085 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 2.5259 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 2.9869 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 4.1345 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 4.7259 -2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 5.3878 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 4.6857 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 3.4895 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.9284 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 1.7864 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 0.5695 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 0.4229 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.4287 -2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -1.6630 -3.0864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8855 -2.6735 -2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -2.9709 -1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8045 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 -4.1769 -2.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -4.2868 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 -4.1050 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 -2.7167 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5184 -1.8033 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0854 -0.4101 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 0.5526 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 1.9386 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 2.4102 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0555 3.7813 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 4.6274 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 4.4636 2.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 3.4291 3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.9910 3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -1.7050 -4.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -0.8649 -4.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.5993 -6.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -1.1220 -7.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.3142 -6.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 0.2211 -4.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -1.1908 -4.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -1.3254 -3.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -1.0305 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -1.1142 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -0.8231 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.8042 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -3.2296 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -4.1761 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -5.5955 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -6.1528 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -5.8809 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -6.4431 3.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -5.8734 4.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -6.4846 5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -5.8953 7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -6.1144 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 4.8143 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 3.3002 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 4.3119 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 4.8072 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 6.2151 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 5.9448 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 6.1131 3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 4.4544 3.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 3.6663 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 2.6243 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 2.3175 3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 4.5414 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 3.8999 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 1.6680 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 2.1758 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 3.1231 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 2.0896 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 4.9927 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 3.8152 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 3.8385 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 5.3835 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 5.9190 -2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 6.3082 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 4.4655 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 5.4609 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 3.8453 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 2.7464 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 2.6440 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 3.7469 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 2.1135 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 1.5214 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -1.9788 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 -2.2339 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -3.6178 -3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -3.7343 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -5.3775 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8958 -4.6703 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5592 -4.7029 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8965 -2.7468 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 -2.2788 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 -1.6694 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 -2.1557 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 -0.5149 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6442 -0.1291 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 0.6571 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 0.2173 -2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 2.6633 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3986 1.9711 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9962 1.6766 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 2.2349 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2042 3.7360 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 4.3513 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 4.8885 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 5.6952 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1075 5.4726 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 4.4990 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 3.6040 4.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 3.5788 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 1.5669 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 1.4318 4.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 1.7582 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -2.7464 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -1.5142 -5.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 1.3535 -6.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.0103 -6.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 0.5529 -4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 0.9051 -4.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -1.9185 -4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -1.4699 -5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 -0.5891 -3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -2.3639 -3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -1.7475 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 0.0325 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -0.4049 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.1048 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -0.9013 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 0.1949 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -1.8539 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -1.4467 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -3.0614 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -3.4460 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -4.0731 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -3.8042 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -6.0651 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -6.0535 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -5.9283 3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -7.2932 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -6.4764 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -4.8619 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -7.5411 3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -6.1421 3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -6.1565 4.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -4.7798 4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -7.5991 5.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -6.5742 7.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -5.7912 8.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -4.9088 6.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -5.3381 5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -5.6915 7.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 -7.0044 5.7724 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 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 19 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 19 90 1 1 20 91 1 0 20 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END