HMDB0061595 RDKit 3D PS(DiMe(9,5)/MonoMe(13,5)) 147148 0 0 0 0 0 0 0 0999 V2000 2.3279 -1.3932 6.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.3277 7.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 0.8091 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 1.4468 5.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 2.0015 6.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 2.6551 5.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 3.9779 5.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 4.2087 4.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 5.4976 3.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 2.9898 4.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 2.7238 3.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 2.6297 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 2.3512 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 2.2631 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 1.9745 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 3.0198 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 2.6359 -2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 2.4711 -3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 3.7308 -4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 3.3827 -5.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 4.6072 -6.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 4.2235 -7.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 3.1775 -7.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 2.2357 -8.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 3.2819 -6.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 2.3528 -5.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 2.9690 -6.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 2.3355 -5.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 2.2692 -4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.8320 -3.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 1.5296 -4.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 0.4197 -3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.3702 -2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.5151 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1430 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -1.0836 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -2.2794 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 -3.0657 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -4.2881 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -4.4175 1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -5.5907 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -6.1358 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -5.1182 3.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -5.7079 3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -6.0803 2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 -4.8630 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -6.3151 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -7.6867 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -5.4525 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 -5.7995 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.6499 -4.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 0.6611 -4.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -0.0311 -2.8905 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0455 1.0324 -1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.4836 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 -0.2429 -2.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -1.5734 -3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -1.7931 -3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -1.0128 -4.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -3.2266 -3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -4.1134 -2.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -3.6182 -4.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 2.1153 5.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -1.3591 5.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -2.3919 7.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2870 6.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 0.0303 8.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.7767 8.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.5516 7.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 0.4007 6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 2.2328 5.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 0.6473 5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 1.2188 7.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 2.7579 7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 4.7494 5.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 6.3656 4.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 5.5110 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 5.5536 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 3.5485 3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 1.7825 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 1.7886 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 3.5776 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 1.4080 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 3.1599 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 1.5107 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 3.2859 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.9715 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 1.9769 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 4.0046 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 3.1021 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 3.3765 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 1.6678 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 2.2247 -4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 1.6649 -3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 4.1463 -3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 4.4721 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 2.5597 -5.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 2.9990 -6.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 5.3165 -6.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 5.0657 -5.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 3.7945 -8.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 5.1002 -8.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 1.5949 -6.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 3.2444 -7.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 4.0306 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 2.2336 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 1.0991 -4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -0.3328 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 0.7129 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -0.7522 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -1.2245 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 1.3642 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.0593 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6453 0.6468 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -0.6527 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 -1.4469 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 -0.4986 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -1.9499 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -2.9129 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -2.4303 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 -3.2985 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -6.2992 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -7.0357 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -4.9919 3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -4.1563 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -6.6027 4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -4.9776 4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -6.8930 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -6.4079 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -4.7652 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 -5.0263 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -3.9680 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -8.1829 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -7.6608 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2282 -8.2812 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 -6.8230 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 -5.0659 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2106 -5.7904 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 1.1334 -4.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 2.3485 -3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.5486 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -1.8227 -4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -2.2243 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.5312 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -0.6070 -4.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -1.5772 -4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -4.2676 -5.1595 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 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 41 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 2 0 60 62 1 0 10 63 1 0 63 6 1 0 49 39 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 22101 1 0 22102 1 0 26103 1 0 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 46132 1 0 48133 1 0 48134 1 0 48135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 55141 1 0 57142 1 0 57143 1 0 58144 1 0 59145 1 0 59146 1 0 62147 1 0 M END