HMDB0098275 RDKit 3D TG(i-13:0/i-19:0/i-15:0) 152151 0 0 0 0 0 0 0 0999 V2000 -3.7917 2.1215 2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 2.0663 3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.7008 4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 2.9276 3.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 2.4171 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 3.3298 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 4.7634 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 4.7834 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 6.1407 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 7.1690 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 6.8551 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 6.6440 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 6.4975 -4.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 6.2376 -5.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 4.8075 -5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 4.6150 -6.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 3.3361 -6.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 2.4904 -4.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.8767 -4.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 1.7291 -5.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 1.4602 -3.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.8700 -3.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2663 -0.4143 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -0.4411 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -1.6608 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -2.6455 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 -1.8409 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -3.2154 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -3.5443 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -4.9066 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -6.0179 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -7.3704 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -7.7922 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -7.9262 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -8.8774 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -8.6714 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -7.3674 -1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -7.0657 -2.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 -5.7484 -3.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -7.1782 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.8589 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.2509 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.8521 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 3.0753 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.9795 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 1.6499 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 2.6181 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 2.1257 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 0.9405 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 0.6135 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 0.3804 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 0.0556 4.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.1203 4.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -1.1909 4.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -1.1967 4.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.5835 4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 2.1683 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 3.0528 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 1.2180 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 1.0324 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 3.7823 4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 2.5496 4.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 2.2048 5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 3.9753 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.9775 3.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 1.4247 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 2.2699 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 3.2395 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 2.9493 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 5.3197 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 5.2690 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 4.3877 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 4.0846 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 6.0746 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 6.4816 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 7.2774 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 8.1335 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 7.7656 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 6.0168 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 5.7722 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 7.5844 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 5.6666 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 7.4088 -4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 6.3309 -6.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 6.9843 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 4.5341 -4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 4.1980 -5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 5.0095 -7.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 5.3989 -5.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 3.4756 -6.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 2.6488 -6.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 1.6641 -5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 3.0304 -4.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 0.7512 -4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -0.8312 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -1.2018 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -1.0572 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -1.6430 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 -3.2509 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -3.9966 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -3.4873 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -2.8042 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -4.9882 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -4.9360 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -5.8733 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -5.8714 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -8.1250 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -7.3507 2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -8.8403 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -7.2318 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -6.9072 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -8.0693 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -8.8548 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -9.9485 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -9.5365 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -8.6788 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 -7.4435 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -6.5518 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -7.8462 -3.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -5.7836 -4.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -4.9399 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -5.4349 -3.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -6.2801 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 -7.3494 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -8.0314 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 2.2034 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 2.7066 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 0.2489 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 0.3430 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 2.1769 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 0.8588 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 3.5213 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 3.0585 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 2.9705 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 1.9967 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 1.2055 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 0.0516 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -0.3154 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 1.4067 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -0.4872 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 1.2861 2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 0.8704 4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.8714 4.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -0.3972 5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 0.8281 4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -1.0097 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -0.1328 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -1.6161 5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -1.7110 4.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -2.8230 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -3.3281 4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -2.7762 5.3713 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 24 25 1 0 25 26 2 0 25 27 1 0 27 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 38 40 1 0 22 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 22 94 1 6 23 95 1 0 23 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 39120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END