HMDB0109847 RDKit 3D TG(i-19:0/a-13:0/i-16:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 -5.0089 -2.1579 5.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 -2.7804 6.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -4.2381 6.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -4.4225 7.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -5.0384 5.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -4.9083 4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -5.7399 3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -5.6538 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -4.2350 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -4.0819 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -4.7887 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -4.4110 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -2.9780 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -2.1213 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -2.4764 -2.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -1.1471 -2.9054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2741 -0.9263 -4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -1.1510 -4.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -1.0781 -5.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.8342 -6.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -1.2858 -5.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.1295 -5.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 1.0264 -6.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 1.7650 -6.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 2.9819 -7.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 4.1223 -7.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.9579 -6.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 4.2136 -4.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 5.1684 -3.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 4.6846 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 4.1223 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 2.9318 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.3439 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 3.3986 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 2.8385 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 3.9201 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 3.4121 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 5.1230 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 -0.4993 -2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -0.5216 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -0.0155 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.5575 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 -0.1549 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 0.3919 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 1.8420 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 2.2060 3.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 3.6125 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 4.0835 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 3.7192 3.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 2.3338 4.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 1.4724 2.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 0.0894 3.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.8925 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 -0.4548 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -1.3965 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.8306 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -1.3708 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -1.0869 5.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -2.2142 6.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -2.6242 4.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -2.2085 7.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -2.6510 5.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -4.6136 7.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -5.3378 7.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -4.4314 6.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 -3.5527 8.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 -4.6575 4.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -6.1200 5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -5.2121 4.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -3.8349 4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -5.2959 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -6.7983 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -6.1444 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -6.2600 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -3.8360 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -3.6125 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -3.0309 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -4.5565 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -4.6964 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -5.8911 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -4.9884 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -4.7829 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -0.5763 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.1525 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -1.4903 -5.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.8570 -6.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -2.0498 -5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 0.2546 -4.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.4840 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 1.7765 -6.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 0.7615 -7.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 1.7224 -5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 1.0391 -7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 2.6288 -8.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 3.3289 -7.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 3.8088 -7.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 4.8078 -8.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 5.7060 -5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 5.6296 -6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 3.6890 -4.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 3.5200 -4.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 6.0783 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 5.6052 -3.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 5.5619 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 3.9404 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 3.7599 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 4.9089 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 3.3235 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 2.1609 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 1.5190 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 1.9660 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 4.2459 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 3.7818 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 2.5540 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 1.9644 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 4.2404 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 3.2013 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 4.1321 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 2.4442 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 5.9289 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 5.5501 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 4.7696 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -0.9226 -3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 0.5754 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 0.2831 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 -1.2520 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -0.1483 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 0.2508 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 2.5201 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 2.0635 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 2.0817 4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 1.4587 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 4.2351 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 3.8717 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 5.2178 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 3.7052 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 4.3534 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 4.1859 4.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 1.8063 4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.3455 4.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 1.8833 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 1.4385 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -0.2695 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 0.2671 4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 -0.8555 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -1.8824 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.5811 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.4869 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.4298 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.6764 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.0547 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -0.6106 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.0165 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -2.3909 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -0.7389 -0.1503 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 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 36 38 1 0 16 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 16 83 1 1 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 37117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END