HMDB0115782 RDKit 3D PA(i-12:0/i-13:0) 92 91 0 0 0 0 0 0 0 0999 V2000 7.3973 -3.8927 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -3.1871 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4471 -3.3302 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7234 -1.7867 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -0.8501 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -0.6304 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 0.3650 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -0.1124 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 0.9111 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 2.2159 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 3.2677 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 3.7175 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 2.7899 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 2.5425 2.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 2.1254 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 1.2410 1.8688 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0718 -0.1504 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -0.4054 0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 0.0757 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 0.8398 -1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -0.3225 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.6135 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.6728 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -0.6627 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -1.2316 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -0.3144 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1441 -0.0765 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7598 -1.2146 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8442 -1.9625 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0196 -1.0543 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 -2.8604 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 1.8179 2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 3.0148 3.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 3.6932 4.0481 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4190 4.9208 3.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 4.1892 5.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 2.5800 4.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7718 -4.2129 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -4.7871 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -3.2106 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 -3.7397 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 -3.7079 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1699 -4.1240 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7276 -2.3863 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0697 -1.8291 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6205 -1.3995 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -1.1862 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 0.1303 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -1.5590 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -0.1957 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 1.3219 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 0.4997 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -0.3038 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -1.0312 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.8697 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 0.4642 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 2.6482 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 2.0894 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 2.8661 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 4.1617 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 4.3007 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 4.5670 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 1.1785 2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5999 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -0.8266 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -0.2679 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -1.3830 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 0.4498 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 1.6433 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 0.9225 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 1.4926 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -0.5168 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.3700 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -2.2488 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 -1.3388 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 -0.6150 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 0.6862 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5089 0.5478 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 0.6430 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0239 -1.9270 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2577 -0.7746 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2865 -2.6453 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7415 -1.6942 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7285 -0.2047 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5603 -0.7416 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2461 -3.6912 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5291 -3.3897 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4682 -2.4059 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 2.0871 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 1.0686 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 5.1683 5.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 2.9586 3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 29 31 1 0 16 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 34 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 16 63 1 1 17 64 1 0 17 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 0 23 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 36 91 1 0 37 92 1 0 M END