HMDB0299206 RDKit 3D DG(i-16:0/0:0/PGJ2) 112112 0 0 0 0 0 0 0 0999 V2000 -14.7712 4.1314 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9440 2.8850 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5999 2.1550 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8402 0.9252 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5715 0.1497 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1121 -0.2737 -1.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0503 -1.0712 -2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9153 -1.1673 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7315 -0.5931 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 -1.4361 -1.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8584 -2.8857 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3676 -3.6194 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 -3.3375 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6830 -2.4156 -3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 -1.2802 -2.0973 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1518 -1.2719 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 -2.4980 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -2.5713 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6823 -1.3761 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 -1.1854 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -1.0873 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -0.8934 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.7175 3.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -0.9046 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -0.7177 2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.6639 3.4935 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6488 1.0646 4.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 1.6723 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.2731 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.9865 2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 1.0801 3.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 0.5472 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 0.1656 3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 -0.3439 2.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9925 0.4461 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 0.9322 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.2018 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 -1.1752 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9861 -0.5944 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9723 -0.0031 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3103 0.5747 -2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3880 -0.4495 -2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7512 0.0810 -2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2650 1.1780 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4230 0.7925 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6452 1.5525 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4057 4.9654 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7020 4.4550 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0975 3.8836 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2434 3.1829 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6770 2.1847 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8168 2.8071 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3011 1.8578 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1315 1.2398 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6431 0.3521 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6395 -0.7235 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7438 0.7866 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7418 0.5610 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5665 -1.5408 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9928 -2.2280 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5920 0.4784 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 -1.2123 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7427 -4.2613 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2653 -2.5262 -3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6101 -0.2921 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 -0.3240 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 -1.2844 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 -3.4366 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 -3.5577 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -0.4328 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 -1.5230 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.2681 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -2.0164 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -0.2113 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -2.0129 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.9743 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -1.4593 3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 0.5444 4.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 1.9363 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 1.9915 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 2.5834 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -0.3138 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 1.4420 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 1.0514 3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -0.6117 3.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 -0.7563 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8382 -1.3058 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0119 -0.0672 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2002 1.3664 2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 1.4252 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 1.7096 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 0.1613 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -0.7604 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7793 -1.5618 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3978 -1.9977 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6918 -1.4800 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3603 0.0863 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 0.7893 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6752 -0.8284 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5095 1.3813 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2812 1.1154 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1423 -1.2430 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4374 -0.9300 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4700 -0.7851 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7428 0.3970 -3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5786 2.0507 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4578 0.4781 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1419 -0.0514 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8440 1.6830 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3923 0.8456 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6941 1.3897 -3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9172 2.6087 -2.2021 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 44 46 1 0 15 10 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 6 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 1 13 63 1 0 14 64 1 0 15 65 1 6 16 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 25 76 1 0 25 77 1 0 26 78 1 1 27 79 1 0 28 80 1 0 28 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 46112 1 0 M END