HMDB0110130 RDKit 3D TG(i-19:0/a-15:0/a-15:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 4.0460 1.3015 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -0.1306 -4.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -1.0608 -4.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -0.6582 -5.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -1.1684 -3.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -2.0851 -2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -2.1770 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.8564 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -0.8954 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.5910 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.7802 2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 2.1581 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 3.0093 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 3.1830 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 4.1828 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 5.3211 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 3.8315 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 4.5220 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 3.3835 -3.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3366 3.9544 -4.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 4.6615 -5.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 3.9216 -5.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 2.6514 -5.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 4.4610 -6.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5523 -5.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 5.3655 -4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 4.2806 -4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 4.4015 -2.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 3.4048 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 3.7325 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 2.8245 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 3.3349 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 2.5725 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 1.1409 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 0.4598 3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 0.4127 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 -0.4105 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -1.8660 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -2.7756 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -2.8289 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 -2.5010 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 2.5489 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 1.3682 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 1.1038 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 0.4574 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 -0.7217 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -1.6637 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -2.8279 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -3.6655 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -4.7665 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -5.6968 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 -5.0094 2.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -4.3250 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -3.5777 4.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -4.3001 5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -4.9671 5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 -3.3393 6.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.1182 6.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 1.9568 -4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 1.5750 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 1.5199 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.4137 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -0.1909 -5.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -2.0769 -4.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -0.1751 -4.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -1.4882 -6.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 0.1476 -6.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -1.4287 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.1459 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -1.7923 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -3.1167 -3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -2.6353 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -2.8628 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -0.2442 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -0.3330 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -1.3263 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -1.4245 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 1.0341 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 1.0107 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 0.3321 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 0.1043 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 2.7136 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 2.1929 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 2.7127 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 4.0407 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 3.3799 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 2.1729 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 5.3266 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 4.7999 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 2.8716 -3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 3.1380 -5.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1825 4.6659 -4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 3.6230 -6.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 4.8642 -7.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 5.9135 -6.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 6.4409 -5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 5.1690 -3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 6.3200 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 3.2564 -4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 4.3931 -4.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 5.4106 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 4.3278 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 3.5846 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 2.3663 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 4.7630 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.7918 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 1.7809 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 2.8839 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.4059 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 4.4164 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 2.5481 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 3.0190 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 0.5763 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 1.0822 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 0.9549 4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -0.5556 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -0.0106 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 1.4345 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 0.0126 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.3878 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 -2.2142 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 -1.9711 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -3.8193 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 -1.8210 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -3.3456 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 -3.3930 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 -3.3701 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 -2.1998 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -1.6686 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6694 0.1127 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 1.0502 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -0.4074 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 -1.2365 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 -1.9975 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -1.1491 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -3.4899 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -2.4546 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -3.1440 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -4.1583 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -4.3747 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -5.4026 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -6.4200 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -6.2529 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -4.3185 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -5.8665 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -3.6431 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -5.0797 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -2.8167 4.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -2.8997 4.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -5.1126 5.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -4.5785 4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -6.0654 5.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -4.8236 6.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -3.0128 7.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -3.8832 7.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 -1.4231 6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.6504 7.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -2.4292 6.2842 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 3 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 2 0 15 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 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 19 42 1 0 42 43 1 0 43 44 2 0 43 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 55 57 1 0 57 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 4 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 18 88 1 0 18 89 1 0 19 90 1 6 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 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 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 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END