HMDB0100891 RDKit 3D TG(a-15:0/8:0/i-12:0)[rac] 116115 0 0 0 0 0 0 0 0999 V2000 -4.7446 1.6575 -7.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 2.1633 -8.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 1.1354 -9.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -0.1354 -9.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 0.1680 -8.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -1.0558 -8.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -1.8340 -7.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -1.0999 -5.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 0.1445 -5.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -1.7249 -4.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.9504 -3.4545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1707 -1.3015 -2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.6375 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -0.8024 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 -1.5324 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 -0.1076 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -1.1533 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.4774 3.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -1.4624 4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -2.4741 4.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -3.4282 5.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -2.8041 6.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -2.0998 6.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -1.4949 8.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -0.7787 8.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -1.7384 7.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.8646 8.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 -1.1717 7.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -0.0249 7.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.3587 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -0.4995 -1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 0.8514 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 1.3181 -2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 1.7754 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 1.4452 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 1.4490 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 1.1293 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.0635 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.2421 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 2.9655 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 2.0292 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 2.6906 -2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 3.3032 -2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 3.7281 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 0.5524 -7.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 1.9994 -7.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 2.1020 -6.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 2.5411 -8.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 3.0649 -8.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 0.8646 -9.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 1.5822 -10.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 -0.7264 -8.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 -0.7766 -9.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.0044 -7.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.5797 -9.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -1.7599 -9.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 -0.8141 -8.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -2.2867 -7.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 -2.7340 -7.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 0.1295 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -2.3952 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -0.8850 -3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.3917 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 0.6485 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -1.6575 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -1.8809 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.1254 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 0.2313 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -1.9862 4.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -0.9048 5.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 -3.0715 3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -2.0301 4.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.1588 5.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 -4.0073 5.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -3.6411 7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -2.1377 7.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -2.8472 6.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -1.3018 6.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -2.2104 8.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -0.6791 8.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.4178 9.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 0.0721 7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.1761 6.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -3.5029 8.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -3.5350 8.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -2.4353 9.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -0.9240 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -1.9992 7.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -0.1243 6.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 0.9667 7.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.0096 6.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -1.3327 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -2.3864 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 2.7937 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.0308 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.4261 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 2.2101 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 0.6935 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 2.4613 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 1.8221 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.1276 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 0.2203 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 0.6431 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 1.8872 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 2.9504 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 3.5513 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 3.6973 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 1.6544 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 1.1713 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 1.8773 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 3.1984 -4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 4.4145 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.9091 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 3.4302 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 4.7333 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 3.7742 -4.0739 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 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 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 11 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 11 60 1 6 12 61 1 0 12 62 1 0 16 63 1 0 16 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END