HMDB0110707 RDKit 3D TG(i-19:0/19:0/a-17:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 3.8078 -4.7279 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -5.3703 -2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -5.3912 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -3.9649 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -3.9982 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -2.6692 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -1.8746 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -0.5269 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 0.2799 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 0.7968 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 1.8251 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 2.4621 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 3.6109 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 4.3974 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 3.6572 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 4.6201 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6930 4.2494 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1069 2.9637 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 2.6988 -2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 3.2687 -3.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 1.8586 -3.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 1.3876 -4.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4575 -0.0949 -4.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -0.7962 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -1.0969 -2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -0.7007 -2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.9098 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -1.8784 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -2.6642 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -2.5541 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -3.3054 3.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -3.2110 3.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -1.7768 4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -1.6886 5.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.2565 5.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 0.1513 6.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 0.0246 5.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -1.3604 5.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.3373 5.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -2.7206 5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -3.6995 6.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -5.0452 5.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 -4.9213 5.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 -5.5760 4.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 1.7275 -4.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 3.1480 -4.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 3.7416 -5.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 2.9813 -5.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 5.1826 -5.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 5.9049 -4.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 5.3648 -4.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 6.1893 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 5.7214 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 4.2931 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 3.7545 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 3.7504 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 3.1961 -2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 1.7830 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 1.1509 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 1.1212 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0895 0.4891 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8633 0.5912 -4.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9797 1.0215 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4692 0.9510 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -5.3507 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -4.6460 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -3.7341 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -4.7902 -3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -6.3995 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -5.9837 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -5.8633 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -3.5704 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -3.3770 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -4.6179 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -4.6229 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -2.8024 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -2.1088 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -2.4343 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -1.7380 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.7751 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 0.0170 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.1703 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 1.2219 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 0.0041 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 1.2888 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 1.3200 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 2.6238 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 1.7489 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 2.8953 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 4.2558 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 3.1161 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 4.6520 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 5.3772 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 3.4005 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 2.7500 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 5.5655 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 4.9069 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 4.4048 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 5.0556 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 2.0770 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2398 2.9687 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.9124 -5.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -0.5618 -5.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -0.0960 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7278 -1.5390 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -2.9374 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -2.2399 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.7962 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.3399 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -3.7241 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -1.4992 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.9739 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -4.3911 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -2.9303 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.7700 4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -3.5962 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -1.3102 4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 -1.2433 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -2.1971 6.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -2.2173 4.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.1642 5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 0.3573 4.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.2696 7.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 1.2827 6.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 0.6510 5.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 0.4402 6.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -1.6303 4.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -2.0897 6.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -0.9581 6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -0.6728 4.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 -2.7255 4.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 -3.1294 4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -3.8432 6.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -3.3428 7.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -5.7705 6.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6273 -5.9221 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6243 -4.2431 6.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3425 -4.5081 4.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -5.0169 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -5.4953 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -6.6644 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 1.4113 -3.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 1.2955 -5.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 5.3784 -6.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 5.6879 -5.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 6.9814 -4.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 5.7883 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 4.3037 -3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 5.4843 -5.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 6.1424 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 7.2467 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 6.3753 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 5.8147 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 4.1839 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 3.6406 -3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 2.6949 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 4.3393 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 4.7984 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 3.0884 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 3.8124 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 3.2656 -3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 1.8216 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 1.1412 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 1.8299 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 0.1510 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2935 0.6374 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 2.2060 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9661 -0.6295 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1556 0.5770 -5.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6094 -0.2304 -4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4156 1.5427 -4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0014 0.5325 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 2.1068 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2214 1.9509 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3047 0.5714 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6460 0.2242 -0.2103 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 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 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 61 63 1 0 63 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 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 22102 1 6 23103 1 0 23104 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 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 43136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 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 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END