HMDB0298200 RDKit 3D DG(a-25:0/0:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 138137 0 0 0 0 0 0 0 0999 V2000 -17.0647 -2.7543 -2.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0977 -1.6259 -2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1359 -1.4086 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2889 -2.6385 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3337 -2.3957 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 -2.0816 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8012 -2.9680 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9511 -0.8448 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1887 0.1866 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2088 1.3568 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5309 2.4241 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6598 2.7128 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3989 1.8384 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2593 1.3057 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0057 1.5817 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0481 2.1449 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5159 3.3491 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7695 4.3418 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 4.8340 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.7552 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 2.8556 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 1.6261 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 3.4379 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 3.0640 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 2.8395 -1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7643 2.5143 -2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 1.7747 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 1.7025 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 0.6749 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -0.2317 1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 0.6782 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -0.6627 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -1.7337 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -3.0607 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -2.9439 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -2.4190 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -3.2778 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 -2.7076 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -2.5509 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3211 -3.8373 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5352 -3.8866 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 -3.2019 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4624 -1.7497 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6116 -0.9562 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9037 -1.3710 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0693 -0.6358 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3658 -0.7450 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6631 0.0161 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9414 -0.0838 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9829 0.5378 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7943 2.0033 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2947 2.5960 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0252 2.7713 -2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3682 2.4241 -3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9372 -3.0113 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0973 -2.4062 -2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8299 -3.6671 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6129 -0.6877 -3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5465 -1.9432 -3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7311 -1.1279 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4247 -0.5918 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8931 -3.5302 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6750 -2.8131 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7489 -3.3560 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5767 -1.6518 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5315 -0.7208 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6279 0.0282 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8348 1.3594 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6511 3.2607 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1028 3.6834 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7200 3.1815 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2495 1.6009 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1987 0.6357 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0692 2.2190 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5393 0.5810 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7517 1.4959 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8408 3.5905 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1357 5.2904 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6909 4.1343 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 5.3124 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 5.6954 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6758 3.1661 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 4.1628 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 2.1511 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 3.9064 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 3.7975 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 1.5708 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 0.7705 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 2.1217 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 1.4257 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 0.9581 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -0.9333 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -0.5961 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -1.8038 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -1.4691 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -3.3765 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -3.8338 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -3.9712 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -2.3277 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -1.3645 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2961 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -4.3351 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -3.2179 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -1.6715 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 -3.3393 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -1.7463 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -2.2007 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 -4.5068 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 -4.4419 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 -3.6482 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 -4.9973 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4298 -3.5625 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 -3.6577 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 -1.5512 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -1.2253 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4235 0.1058 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6137 -1.0119 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8053 -1.1414 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0335 -2.4817 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9067 0.4609 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9565 -0.9382 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5114 -1.8223 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 -0.3859 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6905 1.0073 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4853 -0.5869 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0091 0.1847 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9275 -1.1995 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3025 0.2543 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9968 0.0299 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0184 2.2607 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1633 3.0836 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6821 1.9542 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6246 3.4962 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8628 2.7082 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 3.8549 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4517 2.5343 -4.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7130 1.3956 -4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 3.1493 -4.4059 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 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 1 26 87 1 0 27 88 1 0 27 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 52131 1 0 52132 1 0 52133 1 0 53134 1 0 53135 1 0 54136 1 0 54137 1 0 54138 1 0 M END