HMDB0069709 RDKit 3D TG(a-25:0/i-14:0/15:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -1.1639 4.1756 -5.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 4.8590 -4.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 5.5030 -2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 4.5060 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 5.0876 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 6.0946 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 6.8092 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 6.1750 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 5.1540 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 4.7873 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 3.7779 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 2.5290 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 1.4906 4.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 0.3012 3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -0.7801 4.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.6898 5.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -1.9052 3.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -2.9981 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -4.0612 2.9031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6996 -4.8039 2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -3.9891 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -3.2053 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -3.1811 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -2.4084 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -1.5502 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -2.1987 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -1.0613 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -1.6835 -4.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -0.6271 -5.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 0.4311 -4.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.1832 -3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 0.8447 -3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.0139 -2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 0.8773 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.0131 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 0.8725 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 1.8807 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 2.6893 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 3.4712 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 4.3123 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 5.1518 2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 4.4870 3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 3.5533 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 2.9483 5.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 3.9592 6.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 1.9575 5.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.7881 4.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -5.0334 3.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -5.1887 2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -4.4715 1.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -6.1217 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -6.0974 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -6.4047 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -6.3276 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -6.5968 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -5.6136 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -5.9212 -3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -4.8869 -4.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -3.4673 -4.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -3.4294 -4.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -2.0711 -4.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -1.9895 -4.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -1.0184 -5.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 4.8445 -5.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 3.2319 -5.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 4.0263 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 4.0804 -3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 5.5982 -4.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 6.0043 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 6.2497 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 3.9320 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 3.7696 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 5.5315 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 4.2131 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 6.8551 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 5.6222 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 7.5382 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 7.5960 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 6.9978 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5888 5.7665 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 4.2592 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 5.4969 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 4.3819 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 5.7274 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 4.2128 4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 3.5351 4.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 2.0522 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 2.6548 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 1.2425 4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 1.8851 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -0.0837 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 0.6492 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -2.6849 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -3.3690 4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -3.6049 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.6403 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 -5.2509 3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -3.0656 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -1.7693 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -1.0109 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -0.7373 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 -2.8292 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -2.8011 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 -0.7002 -3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -0.2074 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -2.3583 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -2.3154 -4.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -1.1154 -5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -0.1662 -5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 1.0689 -5.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 1.0920 -3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -0.9487 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -0.6879 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 1.4855 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.4124 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -0.5406 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 -0.6486 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 1.4654 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 1.5317 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -0.5387 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -0.6725 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 0.1625 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 1.3120 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 2.5241 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 1.2972 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.9844 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 3.3459 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 4.1194 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 2.8253 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 5.0139 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 3.7130 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 5.8051 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 5.9390 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 5.3044 4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 4.0044 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 2.7127 4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 4.1527 5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 2.3504 6.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 3.4087 7.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 4.5507 5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 4.5976 7.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 2.4006 4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.5324 5.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 0.4881 5.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.1347 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -0.0828 4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -7.1826 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -5.9163 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -6.8977 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -5.1545 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -7.4882 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -5.8260 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -7.1595 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -5.4044 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -7.6411 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -6.5467 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -5.6402 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -4.5992 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -6.0330 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -6.8853 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -4.9296 -3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -5.0450 -5.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -3.1224 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -2.7645 -4.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -4.1441 -4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -3.6448 -5.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.8714 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 -0.9221 -4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0574 -2.6704 -4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -2.2757 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.6804 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -0.1200 -5.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -1.3974 -6.0352 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 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 46 47 1 0 19 48 1 0 48 49 1 0 49 50 2 0 49 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 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 18 93 1 0 18 94 1 0 19 95 1 6 20 96 1 0 20 97 1 0 24 98 1 0 24 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 45139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END