HMDB0069923 RDKit 3D TG(i-24:0/a-13:0/a-15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 10.7222 4.9124 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8919 6.1304 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 5.9648 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 7.3891 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 5.0526 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 3.6364 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 2.8214 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 3.3783 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 2.4937 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 3.0780 -3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.1934 -4.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 1.9423 -2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 1.1174 -3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.8970 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.1960 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 0.0351 -3.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -0.2542 -1.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -0.8635 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.2862 0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3132 -0.1079 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -0.2614 2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 0.6080 3.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.4025 2.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 0.5753 4.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 1.3281 5.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 2.8033 4.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 3.2559 3.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 2.8622 2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 2.9678 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 4.0421 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 4.5501 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 5.2873 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 5.5060 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 6.3062 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 6.4200 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 5.0773 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 4.5095 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 3.1830 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 2.7945 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.5521 3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 0.2729 2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -0.9109 2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -0.9779 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -1.0979 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.0350 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -1.2761 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -2.4098 0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 -3.4860 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -3.3576 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -4.6570 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 -5.7515 1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -6.2059 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -7.3219 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 -8.5519 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -9.1390 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -9.5505 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -10.1297 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -10.5703 -2.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -9.4734 -3.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -11.7602 -2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -12.9819 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 4.5856 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8061 5.1837 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 4.0766 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5413 6.5578 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5110 6.9484 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 5.7053 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 7.4163 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8871 8.0320 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8328 7.7047 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7319 5.0948 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 5.4788 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4420 3.1083 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 3.6141 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 2.8547 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 1.7489 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 3.3255 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 4.4235 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 2.5542 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 1.4619 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 3.2371 -4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 4.0764 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 2.6420 -4.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 1.1809 -4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 1.4033 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 2.9186 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 0.1986 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 1.6957 -4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 1.9226 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 0.3979 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -0.1041 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -1.7612 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -1.3729 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -0.0308 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 0.8254 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -0.5205 4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.7402 5.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 0.8616 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 1.1593 6.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 3.2808 5.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 3.1664 5.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 3.0696 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 4.4167 3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1749 3.4063 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 1.7853 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 2.4978 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 2.0360 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 4.9016 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 3.6534 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 3.6511 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 5.1101 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 5.0110 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3190 6.3688 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 5.9312 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 4.4657 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 7.3595 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 5.9051 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 6.8682 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 7.0558 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 4.4038 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 5.2961 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 5.2643 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 4.4021 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 2.4062 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 3.3007 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 3.6213 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 2.6801 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 1.6762 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 1.4580 4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.1681 3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 0.3846 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -1.8659 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -0.8944 4.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 -1.8529 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -0.0920 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 -2.0803 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 0.9817 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 0.0318 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -0.3825 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -1.2277 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -0.4574 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -2.2352 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -4.3646 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -5.0158 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -6.5833 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -5.3295 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 -5.4297 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -6.6195 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2564 -7.5644 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6167 -6.9390 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -8.3472 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 -9.3114 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -8.4092 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -10.0291 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 -8.6701 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 -10.2877 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -10.9466 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 -9.3442 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -10.8870 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -9.8941 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -8.9622 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -8.7461 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -12.0367 -3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -11.5814 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -13.0403 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 -13.9305 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 -12.9631 -2.4440 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 3 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 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 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 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 44 46 1 0 19 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 18 91 1 0 18 92 1 0 19 93 1 6 20 94 1 0 20 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 46142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END