HMDB0007010 RDKit 3D DG(14:0/15:0/0:0) 99 98 0 0 0 0 0 0 0 0999 V2000 13.5468 -0.2905 2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 0.7869 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3242 0.2724 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4524 -0.8273 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -0.7303 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2844 -0.5426 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -0.5175 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 0.6114 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 0.4825 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 1.5308 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 1.5155 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 0.3787 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -1.0025 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -1.2173 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -0.8832 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.8217 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -0.6306 -0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -0.3132 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0179 1.0911 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 1.9938 -0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -1.2077 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.8868 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.7678 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 -0.9752 0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -0.4107 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -0.3155 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 0.0473 -2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 1.3677 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0133 1.5973 -2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9632 0.5712 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9980 0.5238 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9614 -0.5140 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3676 -0.2309 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3618 -1.2290 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4296 -1.2599 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8298 0.0856 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8848 0.0067 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 -1.0536 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5539 -0.7322 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4887 0.1942 3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1979 1.5068 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4342 1.4203 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1809 1.1686 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4026 -0.0127 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7138 -1.0634 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7670 -1.8176 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6874 0.0933 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5775 -1.6823 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5572 0.3905 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4697 -1.3634 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 -1.4786 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 -0.2939 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 1.5954 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 0.4707 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -0.5170 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 0.6282 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 1.4061 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 2.5672 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 2.5062 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 1.6073 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 0.3482 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.5968 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 -1.5963 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -1.5710 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -0.6310 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.2881 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -0.2516 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.1531 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 1.3436 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.5735 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -2.2887 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -1.1286 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1139 -1.1449 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 0.5879 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -1.2647 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 0.4641 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 0.0763 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 -0.7906 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5544 1.4578 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 2.1596 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1053 1.5822 -3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3325 2.6137 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9877 0.9066 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7704 -0.4044 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0102 0.2924 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3258 1.4961 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6365 -1.5001 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8777 -0.5669 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7201 0.7782 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3783 -0.3456 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3620 -0.9179 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1628 -2.2531 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2286 -1.9755 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4970 -1.6247 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8328 0.3853 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1291 0.8996 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0242 -1.0447 4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9576 0.3831 4.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7129 0.6617 4.0810 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 18 67 1 1 19 68 1 0 19 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 M END