HMDB0066894 RDKit 3D TG(i-21:0/i-22:0/12:0) 176175 0 0 0 0 0 0 0 0999 V2000 -6.7168 -1.8659 -6.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 -3.3594 -6.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7678 -3.8842 -7.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -3.9011 -7.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 -4.7400 -6.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -4.6288 -5.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -3.5359 -4.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -2.1391 -4.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -1.9036 -3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 -0.4575 -3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 -0.2442 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7623 -0.6575 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 -1.3972 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -0.1617 -1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4542 -0.5123 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.1130 0.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6348 1.6075 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 2.1130 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 1.7355 3.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 0.7645 3.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 2.3325 4.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 1.3415 5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 1.9272 7.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 0.8320 8.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 1.3083 9.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 0.1194 10.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -0.8818 9.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -0.4474 9.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 0.6468 8.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 0.5691 7.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.4324 6.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 -0.5500 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.7776 4.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.6253 4.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 3.0068 3.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 3.7225 4.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 5.0485 4.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 5.2128 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 4.8519 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 6.6600 2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -0.1072 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.3148 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.3883 1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.5278 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -0.5500 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 0.7630 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.7817 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 1.3085 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 1.1808 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 2.5391 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 3.4436 -2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 3.1617 -3.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4660 3.3736 -3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 2.7276 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 1.3290 -2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 0.2951 -2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -1.1082 -2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 -2.2051 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1820 -3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.3043 -3.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -3.1067 -5.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -4.1405 -5.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -4.0333 -4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -5.5183 -5.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2371 -1.6476 -5.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -1.3529 -7.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 -1.4953 -6.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9196 -3.8735 -5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 -3.5299 -7.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -4.9915 -8.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -3.4838 -8.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -2.8534 -7.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -4.2668 -8.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -5.8486 -6.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -4.7251 -6.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -5.6283 -4.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -4.6321 -4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -3.5421 -4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -3.8820 -3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.7684 -5.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -1.5326 -3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 -2.1480 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9385 -2.5399 -4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5974 -0.0849 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 0.1658 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6601 -0.8321 -3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 0.8226 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -0.2363 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -1.6439 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.2170 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 2.2329 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 1.5909 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 2.5819 4.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 3.2705 5.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 0.4613 5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 1.0862 6.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 2.3180 6.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 2.7559 7.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 0.5599 8.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -0.0754 7.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 1.9352 10.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 2.0195 9.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -0.4031 10.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 0.5025 11.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -1.3834 8.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.7254 10.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -1.3552 9.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -0.2952 10.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 1.6406 9.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 0.6919 8.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 0.4994 6.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.5728 6.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -0.0627 6.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -1.4238 7.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -1.0962 5.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -1.1011 4.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.3092 4.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.5338 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.7849 5.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 1.1576 3.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 3.5588 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 2.8878 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 3.8515 5.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 3.1308 4.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 5.4746 5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 5.7400 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 4.5735 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 3.8563 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 5.5395 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 4.9218 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 7.1257 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 6.6638 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 7.2036 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -1.4891 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 0.2520 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 -0.9488 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -1.3150 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.6612 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 1.1875 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 1.9167 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 2.7336 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 0.3464 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 2.0537 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 0.6455 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 0.5657 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 2.9953 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 2.3486 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 3.6807 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 4.4627 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 3.9217 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 2.1909 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 3.2685 -4.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 4.5476 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 3.0076 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 3.3313 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 1.0680 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4949 1.1876 -3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 0.3995 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 0.3357 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9645 -1.1977 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -1.2092 -3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -2.0299 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -3.1942 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -2.2685 -4.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -1.2573 -3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -3.1580 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -4.2480 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -2.0700 -5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -3.0255 -5.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -3.9904 -6.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -3.8581 -4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -3.1651 -3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -4.9618 -3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 -5.3831 -5.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -5.9299 -4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -6.1714 -6.0042 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 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 1 0 26 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 16 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 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 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 15 88 1 0 15 89 1 0 16 90 1 1 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 39128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END