HMDB0094397 RDKit 3D DG(a-21:0/i-24:0/0:0) 147146 0 0 0 0 0 0 0 0999 V2000 6.5220 -7.5539 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 -7.4602 3.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -7.7417 2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 -6.7304 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -8.0825 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -7.1389 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -5.8023 3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -5.9980 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -4.7947 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -3.8445 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -3.0694 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.2154 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -1.4902 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -0.5762 4.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -1.3122 5.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -0.4331 6.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 0.6920 6.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 0.2878 5.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -0.6265 6.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.9177 5.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 0.2685 5.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 1.3774 5.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8684 0.1537 4.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 1.2486 3.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5219 0.8833 2.4984 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2320 -0.4412 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 -1.3780 3.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6344 0.6629 1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 1.2553 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 2.0419 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 0.9017 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 1.3756 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 0.9824 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 1.3319 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 0.9699 -5.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.7734 -4.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 1.4212 -5.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 -0.0304 -5.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -0.2876 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 0.5321 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.2851 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 0.7353 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 2.2284 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 2.9435 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 4.4276 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 5.0601 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 4.7822 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 5.3729 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 4.9819 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 5.1458 -4.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 6.5468 -4.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 7.5001 -5.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 6.4930 -4.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 -8.1459 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 -8.0730 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -6.5321 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -8.2610 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -6.4547 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -8.7177 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -7.0112 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -6.7360 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -5.7113 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -8.4226 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -9.0336 3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -7.6152 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -6.9579 4.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -5.2147 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -5.2777 4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -6.7116 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -6.5839 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -4.1669 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -5.1245 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -3.0662 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -4.2958 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -3.5144 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -2.2385 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -1.4708 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -2.8325 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 -0.9559 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -2.2362 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.2664 3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -0.1425 4.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.8924 4.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -2.0312 5.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0161 7.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 0.0479 6.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 1.3303 7.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 1.3447 5.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.2322 5.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -0.1716 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -0.1836 7.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.5820 6.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -1.4475 4.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -1.6238 5.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4025 1.4864 4.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 2.1645 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 1.6321 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -0.8019 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0033 -0.3223 3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4109 -1.6596 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -0.2217 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 1.2072 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.4623 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 0.8334 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 1.4964 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.1169 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 0.8066 -4.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 2.4153 -4.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 1.2492 -6.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.1182 -5.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.7427 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 2.8282 -5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 1.5294 -6.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 2.1253 -5.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -0.7197 -5.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.2102 -5.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.0539 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.3605 -3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.6021 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.1699 -3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -0.8110 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.7597 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.5630 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 0.1525 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 2.4083 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 2.5802 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 2.5378 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 2.6275 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 4.8335 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 4.7794 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 6.1748 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 4.8885 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 5.1643 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 3.6810 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 5.1541 -4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 6.5045 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 3.8857 -5.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 5.4801 -5.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 4.4030 -4.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 4.9486 -6.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 6.9759 -3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 7.6531 -5.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 7.0980 -6.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 8.4538 -5.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 6.3230 -5.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 5.5656 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 7.3381 -4.3390 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 29 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 24 95 1 0 24 96 1 0 25 97 1 6 26 98 1 0 26 99 1 0 27100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 52142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 53147 1 0 M END