HMDB0112955 RDKit 3D PE-NMe(14:1(9Z)/20:1(11Z)) 126125 0 0 0 0 0 0 0 0999 V2000 11.2766 7.0413 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 6.7603 3.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 5.2830 4.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5650 4.6927 3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3993 3.2427 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7914 2.4085 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4082 2.7418 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 2.2491 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4922 0.7338 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 0.2736 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 0.6745 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 0.2453 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 0.7038 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 0.0759 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 0.1601 2.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.5438 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.1531 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -1.7146 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -2.4265 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -3.6626 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -4.4749 -1.6701 P 0 0 0 0 0 5 0 0 0 0 0 0 5.5893 -4.8479 -1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -3.5742 -3.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -5.9064 -2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -6.6244 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -7.9015 -3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -8.8050 -2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -9.3281 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -2.4077 0.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -2.2030 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.1731 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -3.2072 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 -2.9952 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -2.8604 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -2.7911 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -2.6066 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -1.2602 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -0.1525 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 0.2414 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3711 -0.6342 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5470 -0.6786 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7440 -0.3323 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1452 0.1678 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7627 1.5787 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1653 2.0628 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7847 3.4009 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0845 3.6671 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2921 3.5674 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3831 4.4647 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6474 5.9091 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8108 8.0263 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5472 7.1822 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0219 6.2644 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3151 7.1648 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6635 7.2650 4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 5.2119 5.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3676 4.7429 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7814 5.0318 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5327 5.1313 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 2.8425 4.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6340 1.3383 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4098 2.1920 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5725 3.8178 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 2.7851 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2714 2.5375 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 0.2525 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 0.3943 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3288 0.6270 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 -0.8643 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0021 0.3231 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 1.7981 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 0.4426 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -0.8947 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 0.3942 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 1.8021 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -0.3122 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -1.8852 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.7840 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -2.6059 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -1.7569 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -3.0600 -3.0626 H 0 0 0 0 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0 0 -5.2437 0.7957 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 -0.1586 -2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 0.3835 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 1.2653 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 -0.1250 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 -1.6350 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3563 -1.0427 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5889 -0.3956 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0253 -0.4789 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4021 0.0838 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5535 1.6059 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9151 2.2140 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2690 2.0431 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8600 1.3168 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9290 3.6303 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 4.2266 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4859 4.6620 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8298 2.9480 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4343 2.5928 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3305 4.0901 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3209 4.2134 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6739 4.3374 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7435 6.0458 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4015 6.6172 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1366 6.1734 0.3908 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 2 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 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 2 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 18 29 1 0 29 30 1 0 30 31 2 0 30 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 2 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 23 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 28 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 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 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 M END