HMDB0006737 RDKit 3D CE(22:2(13Z,16Z)) 135138 0 0 0 0 0 0 0 0999 V2000 15.1063 3.7718 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5480 2.3492 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0367 1.8856 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4739 0.5272 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2673 0.2414 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1030 1.0759 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5216 1.8138 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9370 1.9039 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 1.5235 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8700 0.5400 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0317 -0.3265 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5993 -1.7779 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0381 -1.8772 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 -3.3054 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5968 -3.8600 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -3.0816 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -3.7386 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -3.0961 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -3.0516 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -2.4456 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -2.3791 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 -1.8338 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -1.4841 -1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.6835 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 -1.2038 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6304 -2.1778 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -1.6726 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -0.3056 1.1226 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5593 0.3936 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.4617 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 1.3634 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 1.6632 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 0.5136 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -0.3925 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 -0.3918 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0789 -0.3841 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1546 0.9709 -0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8441 2.0224 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 0.9486 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 2.3612 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7916 2.2123 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3458 1.4091 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 0.5250 -1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5320 1.2142 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0579 -0.4345 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7076 -0.3808 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8956 0.3191 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0426 1.7519 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4812 2.0369 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 2.7173 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 0.1699 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8840 4.1344 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1990 3.7911 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5451 4.4128 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3567 1.7060 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7081 2.3459 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3675 2.6414 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9550 1.9126 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2210 -0.2791 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1576 0.3270 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9535 -0.8103 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 0.0898 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7223 1.0525 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6392 2.4361 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8818 1.4771 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0626 3.0259 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8773 2.1318 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 0.3411 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3820 -0.2622 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8794 -0.1679 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -2.4819 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9573 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1849 -1.1833 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7912 -1.6253 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 -3.3081 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5621 -3.9058 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 -4.8916 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0007 -3.9964 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -3.1152 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -2.0303 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -4.8454 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -3.6477 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -3.6631 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -2.0807 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -4.1007 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -2.5301 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.4461 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -3.0694 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -3.3561 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.6014 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -0.9968 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -2.5983 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -3.0502 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 -2.3730 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 -1.7396 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -0.2256 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 0.5245 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.4243 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 1.9276 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 2.5873 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 1.9170 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -0.1163 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 -1.4805 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.4636 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 -1.3193 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7997 -0.6189 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9732 -1.1934 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3569 1.6933 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 2.9902 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 2.2783 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 0.3224 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7625 2.6105 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 3.1305 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1958 3.2151 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8251 1.6361 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8019 2.2530 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9734 -0.1579 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4839 0.8745 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5017 0.8137 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5262 2.2953 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8569 -0.9738 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3445 -1.3735 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9334 -0.3730 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0085 -1.5227 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8474 -0.1161 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1905 -0.1209 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3961 2.0920 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2281 1.9625 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4942 3.0402 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6741 1.2109 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3824 3.7474 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9496 2.9421 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5467 2.4056 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 0.9516 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.1684 2.1001 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 1 28 30 1 0 30 31 2 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 1 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 30 51 1 0 51 25 1 0 34 28 1 0 42 37 1 0 39 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 6 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 38108 1 0 38109 1 0 38110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 43117 1 6 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 49128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 51134 1 0 51135 1 0 M END