HMDB0067268 RDKit 3D TG(i-21:0/i-17:0/15:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.9126 5.9876 9.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 4.9301 8.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 5.4107 7.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 4.3652 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 4.1634 6.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 3.1372 5.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.8454 5.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 0.7347 4.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -0.5141 4.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 -1.7283 3.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 -2.0370 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -1.9347 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -0.7567 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.1784 2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 1.2577 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 1.2577 0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 2.2617 2.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 3.3190 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 2.8841 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4535 4.1671 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 4.0698 0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 3.4874 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 2.9940 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 3.4399 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 3.0992 -3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 4.2094 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 4.0153 -5.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 2.7579 -5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.4798 -6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.2153 -6.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 1.2785 -6.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 2.3388 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 2.3387 -5.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 2.6625 -4.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 2.6294 -3.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 1.2316 -3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 0.2115 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -1.1699 -3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 -2.1928 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -3.5989 -2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -4.5282 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -4.3435 -3.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -4.2323 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 2.1727 2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.8365 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.2285 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 0.1403 3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.6372 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 0.1118 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 0.6592 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.4395 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 -1.2791 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 -2.4279 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -3.4103 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -4.5781 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -5.3725 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -5.9762 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -6.9996 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -6.5711 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -7.6994 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -7.2492 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -7.9614 2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 5.5116 10.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 6.2292 9.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.8858 9.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 4.8343 8.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 4.0092 8.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 6.3632 6.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 5.5944 7.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 4.6531 4.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 3.4327 6.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 3.6691 7.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 5.1317 5.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 3.5575 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3396 3.0232 5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 2.0454 5.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6944 1.5586 6.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 1.1588 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 0.6537 4.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 -0.7040 5.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -0.2668 4.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -2.5670 4.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -2.1322 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 -3.1814 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 -1.7028 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.5220 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -2.6743 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.1292 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -0.1311 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 0.8037 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -0.3082 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 4.0007 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 3.9550 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 2.3057 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 4.7433 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 4.7905 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 2.6855 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 4.4168 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 2.1262 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 3.0769 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 5.1557 -3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 4.3947 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 4.8711 -5.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 3.9453 -5.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 1.8929 -5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 2.8937 -4.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 3.3400 -7.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 2.2913 -7.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 0.4044 -6.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.8828 -7.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 1.3365 -5.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 0.2561 -6.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 2.2011 -7.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 3.3505 -6.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.3255 -5.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 3.0554 -6.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 3.7425 -4.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 2.0855 -3.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 3.3135 -3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 2.9403 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 1.2441 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.0017 -4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 0.4280 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 0.2121 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -1.2303 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -1.4117 -4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.1044 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -1.9538 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -3.6558 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -3.9010 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -5.5832 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -3.4552 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -5.2144 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -4.1686 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -3.6579 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -3.6473 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -5.1952 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 0.8612 4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.5481 3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -1.0396 3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -1.5704 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 1.0241 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 -0.4261 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 1.3868 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 1.1779 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -1.0176 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 0.0073 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 -1.6025 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 -0.5986 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 -2.9507 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 -2.0328 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 -3.7024 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -2.8400 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -5.1227 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -4.0734 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -6.2410 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 -4.8198 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3166 -6.3909 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 -5.1897 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 -7.9383 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5159 -7.3200 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -6.3427 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -5.6975 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 -8.5950 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -8.0965 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -6.6983 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -6.5116 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -8.8203 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -8.2429 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -7.0440 3.0920 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 2 0 15 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 2 0 22 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 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 19 44 1 0 44 45 1 0 45 46 2 0 45 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 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 18 92 1 0 18 93 1 0 19 94 1 6 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 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 42132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 43137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END