HMDB0007080 RDKit 3D DG(15:0/20:2(11Z,14Z)/0:0) 113112 0 0 0 0 0 0 0 0999 V2000 -13.5997 2.9765 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6562 2.0362 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5389 2.8446 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4902 2.1606 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7123 1.4940 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6535 0.3821 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2427 -0.8394 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 -1.2275 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6215 -1.7837 -2.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1468 -2.9744 -3.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7851 -3.9082 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3453 -4.3270 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 -3.2693 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 -2.4757 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -1.4219 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -1.9838 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 -0.8911 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.0348 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 1.0521 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.5407 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -0.7034 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 1.4125 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.8592 1.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6063 1.4143 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 2.8043 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 1.3666 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 0.9809 3.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -0.3198 3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -1.1579 2.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.8266 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -0.3182 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 1.1452 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 1.7529 2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 1.6478 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1518 0.2980 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3539 -0.2920 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6876 -1.6504 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0304 -1.5911 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -0.7030 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 -0.6554 -2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7742 0.2143 -2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5096 1.6105 -2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7199 2.5102 -2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2723 3.4789 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9639 3.7166 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1084 2.3521 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2869 1.3009 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2786 1.4789 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0653 3.3562 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9421 3.7535 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0173 1.3509 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5829 2.8538 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7027 1.2839 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0928 2.3334 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7515 0.5439 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0180 -1.6218 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5919 -1.9377 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1243 -0.4094 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8744 -1.1263 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0139 -3.2926 -4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1643 -3.7033 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3479 -4.8800 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -4.8610 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1327 -5.1337 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -3.7269 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 -2.5680 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 -3.1810 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2818 -1.9394 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 -0.7123 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -0.8517 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -2.7314 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -2.5527 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -0.1868 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -1.2834 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.4887 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -0.6165 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 1.6704 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 1.7036 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -0.2245 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 0.9560 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 1.1604 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 3.1316 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 1.0774 3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 2.4890 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -0.5360 4.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -1.9387 3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -0.6919 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 -0.8384 3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 1.4456 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 1.6674 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4058 2.8892 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 1.4965 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 2.1091 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6852 2.3125 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -0.4465 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 0.4343 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0248 -0.3685 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 0.4287 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8039 -2.3291 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5619 -2.0361 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1533 -1.3021 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2815 -2.6400 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9001 0.3240 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0759 -1.0924 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7163 -1.6847 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 -0.2376 -3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6137 -0.2231 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0553 0.2837 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 2.0078 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3429 1.6519 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4321 3.5429 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4993 2.1895 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0734 2.4934 -3.4881 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 23 79 1 1 24 80 1 0 24 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 M END