HMDB0112763 RDKit 3D PS(22:2(13Z,16Z)/15:0) 135134 0 0 0 0 0 0 0 0999 V2000 15.5095 1.3120 2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2552 1.5986 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1006 2.5509 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8516 2.9103 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5365 1.6533 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2589 2.0081 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 1.7894 -3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9988 1.1017 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 2.0596 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2198 2.4296 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 1.9148 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2458 1.1839 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 0.1411 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.8014 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.3853 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 0.1996 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.6312 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.4503 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -1.6683 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -2.8021 2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -3.5159 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -2.7738 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -2.2976 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -2.5618 0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -1.8770 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -2.0202 0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0974 -3.4975 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -3.6929 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -5.1983 0.2114 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5215 -5.0248 0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -5.8678 -1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 -6.3071 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 -7.1991 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -8.2830 1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2388 -9.0141 2.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -7.7342 2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -7.0755 2.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -8.0256 4.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 -1.2709 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 -0.4622 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -0.4357 1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 0.3950 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 0.3789 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5212 1.1614 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9410 0.8171 -2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6990 0.7925 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7122 2.0512 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3038 3.2365 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2962 4.4748 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0994 4.3477 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5570 4.0421 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0941 5.1413 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4788 4.9655 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5531 4.8497 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5315 3.6584 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1131 2.1688 3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0451 0.3567 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6172 1.2231 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1536 2.0779 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9934 0.6410 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1990 2.0335 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2651 3.4584 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7293 3.4053 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9623 3.5960 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7882 1.1065 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4877 1.0376 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0771 2.5223 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0547 2.0915 -4.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2698 0.6413 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 0.2299 -3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5617 2.5088 -3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 3.1468 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3132 1.1782 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6467 2.7896 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5531 0.7759 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 2.0354 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 0.5849 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -0.4998 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 -1.5390 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -1.5132 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -1.2842 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.3264 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -0.4949 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 1.0875 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 1.4783 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 0.9876 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 0.0258 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -0.4904 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -2.0981 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.3753 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -3.6024 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -2.4935 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -4.1010 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -4.3466 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.7890 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -2.2572 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -1.8300 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -3.7102 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -4.1849 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -5.2111 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 -6.6674 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -7.7104 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -9.0185 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -10.0144 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -8.5061 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -8.5759 4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 1.4521 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 0.1110 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 0.8228 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -0.6971 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 1.1655 -3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 2.2466 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0581 -0.2353 -2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5111 1.4240 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8224 0.6916 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -0.0828 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3757 1.8620 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7184 2.2999 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7327 3.4595 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3379 3.0198 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5072 5.3540 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2168 4.6077 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7290 3.5302 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1072 5.3056 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6659 3.0804 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0680 3.9910 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4469 5.1942 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9791 6.1360 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7701 5.7566 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5119 4.0207 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5330 5.7929 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5566 4.9064 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9065 2.8467 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2661 3.9480 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5955 3.2352 1.2166 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 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 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 2 0 22 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 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 27 99 1 0 31100 1 0 33101 1 0 33102 1 0 34103 1 6 35104 1 0 35105 1 0 38106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 53129 1 0 53130 1 0 54131 1 0 54132 1 0 55133 1 0 55134 1 0 55135 1 0 M END