HMDB0072224 RDKit 3D TG(10:0/i-15:0/a-17:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 -4.6306 0.3052 -2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 0.3975 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.8168 -2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 2.2079 -2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 1.7068 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 0.2729 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -0.2243 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 0.4957 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 0.0306 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -1.4220 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -1.9771 -1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -2.1435 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -3.4746 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -4.3782 0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0034 -4.2922 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -3.0814 1.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -2.8585 3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -3.8434 3.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -1.6720 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.3534 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -0.0796 4.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 1.3136 3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 1.7490 4.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 3.1063 3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 4.0590 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 5.4200 3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 6.2968 3.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 7.6529 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 8.4661 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 9.8242 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 10.6434 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 11.9971 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 10.8806 3.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 11.7182 3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -4.1488 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -5.0697 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -6.2331 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -4.6575 -2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 -5.2039 -2.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -6.7043 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -7.1806 -2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -8.6616 -2.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -9.3474 -3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -9.2693 -1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -7.9798 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -7.2666 -2.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 -5.9633 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -5.1537 -3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 -4.6944 -4.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -3.8193 -4.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -3.8144 -5.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.7797 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 0.6740 -3.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 0.7905 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.0923 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -0.2362 -3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.2720 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 2.3216 -3.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.3586 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 2.0000 -4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 1.9835 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 2.2731 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -0.3564 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.1664 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -0.2997 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.3023 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 0.5311 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.5788 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 0.2825 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 0.6427 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -3.7151 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -3.6252 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -5.4773 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -5.1713 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -4.4875 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.8132 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -1.6765 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 0.4836 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -0.1474 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.1019 5.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -0.8482 3.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 1.4552 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 1.9794 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 1.8288 5.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 1.0594 4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 3.4840 4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 2.9380 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 4.1448 5.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 3.7082 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 5.3772 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 5.8785 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 5.7549 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 6.4994 4.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 8.1428 3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 7.6027 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 8.5821 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 7.9526 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 9.7466 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 10.3423 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 10.1068 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 12.3036 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 11.9869 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 12.7723 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 11.4909 4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 9.9250 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 11.7566 4.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 11.2354 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 12.7594 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -3.5318 -2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -5.0110 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -4.7731 -3.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -4.9088 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -7.0340 -3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -7.1512 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -6.6939 -3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -6.8132 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -9.0542 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -9.0131 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -10.4642 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -9.1398 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 -9.6301 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -10.0930 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -7.2950 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -8.2175 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -7.8939 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -6.9886 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 -5.3922 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -6.2769 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 -4.3422 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 -5.8043 -3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 -5.5320 -5.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -3.9202 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -4.1671 -4.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -2.7654 -4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -4.4118 -5.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 -3.2692 -6.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7073 -3.0445 -4.5169 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 2 0 10 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 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 31 33 1 0 33 34 1 0 14 35 1 0 35 36 1 0 36 37 2 0 36 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 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 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 13 71 1 0 13 72 1 0 14 73 1 6 15 74 1 0 15 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 32101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END