HMDB0094067 RDKit 3D DG(i-19:0/18:0/0:0) 123122 0 0 0 0 0 0 0 0999 V2000 16.0666 4.4618 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0538 3.3836 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4616 2.7651 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4341 1.6994 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0344 0.6105 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0937 -0.4499 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4392 -1.3193 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5434 -0.7966 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3506 -0.0120 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4851 -0.8653 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -0.1511 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 0.3159 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 -0.8233 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -1.8308 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -2.9657 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -2.5172 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -1.8214 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -2.6389 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -3.8123 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -2.1126 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -2.8102 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6750 -3.0453 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -1.7941 1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -2.0757 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -0.8643 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.0281 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -0.4551 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 1.2507 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 0.9902 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -0.0243 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -0.4520 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -1.0643 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 -0.1854 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 -0.8895 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7432 -1.3290 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2597 -0.2200 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0201 0.8469 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2764 0.3636 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2349 -0.2729 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4609 -0.7143 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1924 0.4379 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6221 1.4700 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3385 2.5821 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7436 3.5899 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4520 3.3323 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5926 5.4508 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9756 4.4095 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3206 4.3608 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6491 2.6278 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2932 3.8688 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2333 2.3188 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9078 3.5208 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6781 2.2116 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8275 1.4186 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4414 1.1096 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9774 0.2032 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -0.0468 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6633 -1.1458 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2064 -2.0427 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -2.0677 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9769 -0.3880 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 -1.7799 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7058 0.8770 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8063 0.3480 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -1.8024 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1199 -1.1649 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 -0.8636 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 0.6912 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 0.8498 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0039 1.0505 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -0.4403 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -1.3683 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -1.4043 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -2.3191 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -3.3973 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 -3.7790 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -3.4394 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -1.8886 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -0.8202 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -1.6223 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -3.8274 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -3.5727 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -3.5488 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.9092 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -2.7105 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.8992 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.6784 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 1.9361 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 0.5825 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 1.9149 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 0.3348 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -0.9544 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -1.1092 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 0.4490 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -1.9562 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5401 -1.5732 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 0.0599 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 0.7716 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 -1.7963 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2075 -0.2076 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6331 -1.7414 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3602 -2.1895 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8999 -0.7041 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4569 0.2888 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3673 1.2836 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2706 1.6488 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7247 1.2575 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0515 -0.3684 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7356 -1.1890 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4338 0.3672 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1639 -1.1847 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2030 -1.4963 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1227 0.0517 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5679 0.8217 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2973 0.9835 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7107 1.8883 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2403 2.2656 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5750 4.2295 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9497 3.0063 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8068 4.1648 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3372 2.8240 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8433 4.3481 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4449 3.4866 -1.1119 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 6 22 82 1 0 22 83 1 0 23 84 1 0 24 85 1 0 24 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END