HMDB0094070 RDKit 3D DG(i-19:0/0:0/i-18:0) 123122 0 0 0 0 0 0 0 0999 V2000 -2.0074 -2.3970 2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -2.9308 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -4.4032 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -2.1482 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 -2.5789 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -2.4341 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -0.9979 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 -0.7271 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -1.3798 -2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 -1.2213 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 0.0688 -2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 1.0794 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 2.4136 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 3.3339 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 2.9339 -3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 2.6079 -3.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 2.1813 -5.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 1.8517 -5.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.7092 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 0.1447 -3.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 0.2709 -4.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -0.6864 -3.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -2.1426 -3.7849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6229 -2.8685 -2.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -2.5749 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -2.1473 -1.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -2.4059 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -3.0946 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -1.9828 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -1.3239 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -2.2809 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -1.6842 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -0.5541 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 0.0822 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 0.9922 2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 0.8359 3.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.8784 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 2.1661 3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 1.9973 3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 3.2318 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 3.3695 3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 3.5130 4.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 2.6411 5.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 2.4415 6.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 1.2515 5.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -2.2870 3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -3.1952 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -1.4485 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -2.8232 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -4.6100 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -4.9277 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -4.8562 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -1.0728 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 -2.2958 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -1.9611 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -3.6251 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -3.0915 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6184 -2.8211 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -0.4130 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -0.6681 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 0.3029 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -1.2665 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -2.5085 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 -1.2065 -3.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.9444 -3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -1.6589 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 0.3951 -3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -0.1785 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 0.6263 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 1.1889 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 2.9423 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 2.2328 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 3.5776 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 4.3693 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 2.2504 -4.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 3.9193 -4.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 1.9179 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 3.5811 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 1.3843 -5.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.0628 -5.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 1.6597 -6.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 2.7677 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -0.5567 -3.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.4787 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -2.5196 -4.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -2.3643 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -2.3842 -4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -3.7276 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -2.8641 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -1.2176 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.4383 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -0.9967 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -3.0949 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -2.7934 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -2.5835 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -1.5731 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 0.1520 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -1.0116 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 0.6464 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 -0.7695 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 1.1550 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 2.1004 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -0.1331 4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 1.5856 4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 0.8077 4.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 0.0731 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 2.4116 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.9923 4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 1.5037 4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.2241 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 3.4286 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 4.0873 3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 4.2489 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 2.4957 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 4.5764 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 3.6858 4.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 3.0746 6.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 1.3694 6.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 3.0255 6.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 2.6956 7.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 0.6029 4.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 1.3442 4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 0.8206 6.0863 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 1 0 14 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 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 3 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 18 81 1 0 18 82 1 0 22 83 1 0 22 84 1 0 23 85 1 6 24 86 1 0 25 87 1 0 25 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