HMDB0274715 RDKit 3D PGP(a-25:0/LTE4) 173172 0 0 0 0 0 0 0 0999 V2000 -1.0893 -3.5615 6.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -4.2305 5.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 -4.5645 4.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -3.3156 4.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -3.7476 4.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 -2.5801 3.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -2.1390 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -2.7602 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 -3.1166 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0121 -2.5807 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2338 -1.6116 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -1.0894 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -0.1048 -2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 0.3536 -4.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 1.3327 -5.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1714 2.5166 -4.3201 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 3.6603 -3.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 3.0572 -1.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0092 4.0433 -0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 2.5856 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 2.3830 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 2.3654 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.9168 -1.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5703 2.6768 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 3.9383 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 4.5647 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 3.9217 1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 6.0237 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 6.0060 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 7.3699 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 7.6508 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 6.7755 1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 5.3623 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 5.5050 3.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 5.9307 4.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 4.8704 4.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 4.0201 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 3.0422 3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 2.0635 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 1.0892 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 0.0675 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -0.9239 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4616 -1.9700 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 -1.3577 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6570 -2.4289 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 -3.1702 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -2.3000 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -3.1591 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -2.3241 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -4.0903 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -3.4032 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 0.5290 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 0.0398 -1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.3913 -1.7810 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4584 -1.2664 -2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -1.9141 -2.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -2.6022 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -3.7676 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -4.8097 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6696 -4.3682 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -6.0702 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -5.7663 -0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -7.0969 -0.9302 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5346 -7.8898 -2.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7433 -6.6085 -1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -8.1209 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 0.7505 -6.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5065 1.8244 -7.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -0.2947 -6.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 0.0612 -5.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 1.1348 -6.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 1.3298 -5.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 2.0709 -4.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 0.6337 -6.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 -2.5071 6.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -4.0069 7.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -3.5041 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -5.1573 5.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -3.4938 4.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -5.0422 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -5.2265 5.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -2.7786 5.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -2.6148 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 -4.2559 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -4.5029 4.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 -2.0125 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -1.2277 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 -2.1870 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -3.7626 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 -3.8491 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0100 -2.9128 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 -1.2719 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -1.4320 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 0.2763 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7756 -0.0555 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2494 1.9539 -5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 4.2360 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 4.4572 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 2.2766 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 4.9997 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 3.8733 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 1.6829 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.0271 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 2.5797 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 6.3687 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 6.6500 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 5.3881 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 5.5287 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 7.6505 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 8.1027 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 7.7563 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 8.7234 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 7.2664 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 6.6199 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 4.7946 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 4.8238 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 6.2247 4.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 4.5161 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 6.7688 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 6.3721 5.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 4.1707 5.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 5.3796 4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 3.2557 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 4.5193 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 2.5305 4.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 3.6828 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 1.5100 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 2.5806 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 1.5594 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 0.5439 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6496 0.6981 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -0.4388 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4798 -0.4241 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2962 -1.3402 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2317 -2.7565 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 -2.4818 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 -0.6286 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6399 -0.8141 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.9750 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 -3.1516 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -3.8974 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 -3.7649 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 -1.7602 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -1.5084 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 -3.8032 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -1.9366 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.9479 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 -1.4440 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -4.9114 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -4.5988 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -2.3221 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.7994 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -3.5440 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 0.6506 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -0.1968 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -1.3904 -3.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -3.5577 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -4.0793 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -5.0635 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -4.2037 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -6.4790 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -6.8445 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -5.8112 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 -7.9271 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 0.3152 -6.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 1.7067 -8.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 -0.6524 -7.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 -1.1835 -5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -0.8556 -5.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 0.3585 -4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 2.1101 -6.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 0.7991 -7.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.0330 -5.8040 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 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 23 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 63 66 1 0 15 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 0 2 79 1 0 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 5 84 1 0 5 85 1 0 6 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 10 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 15 96 1 6 17 97 1 0 17 98 1 0 18 99 1 6 19100 1 0 19101 1 0 23102 1 1 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 48145 1 0 49146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 56156 1 0 58157 1 0 58158 1 0 59159 1 1 60160 1 0 61161 1 0 61162 1 0 65163 1 0 66164 1 0 67165 1 6 68166 1 0 69167 1 0 69168 1 0 70169 1 0 70170 1 0 71171 1 0 71172 1 0 74173 1 0 M END