HMDB0066534 RDKit 3D TG(i-21:0/i-18:0/i-17:0) 179178 0 0 0 0 0 0 0 0999 V2000 7.3706 7.0693 4.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 7.4896 4.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 8.9815 4.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 6.9748 3.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 7.3715 2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 6.9835 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 5.5737 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 4.6133 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.2162 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 2.6471 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 1.2357 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 0.6243 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 1.3595 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.2023 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.9728 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 1.7968 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 2.1718 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 1.9816 -3.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.6332 -3.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.4587 -4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.7313 -4.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -1.8608 -3.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -2.7493 -5.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -3.9073 -5.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -4.7965 -4.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3514 -5.3691 -4.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -6.1957 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -6.8118 -3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 -6.5679 -4.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -7.6534 -2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -8.9941 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -9.7698 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -8.9904 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -8.8345 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -7.8981 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -6.5213 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -5.4362 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -5.5038 2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -5.4402 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -4.1813 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -4.0365 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -4.0258 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 -3.8654 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 -3.8638 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 -4.9971 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -4.1702 -2.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -4.3579 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -5.3071 -1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -3.6036 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -2.7919 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 -1.7325 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -0.8016 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -0.1145 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 0.9422 1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 1.5610 2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 2.6845 3.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9255 3.8536 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 4.4011 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 5.5388 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 6.0997 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 7.1953 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 7.7492 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 8.8353 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 10.0214 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 8.3192 -3.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 6.0005 4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1624 7.7082 4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 7.0538 6.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 6.9939 5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 9.4781 3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 9.3104 5.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 9.3091 4.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 5.9223 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 7.5315 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 7.0050 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 8.5024 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 7.5446 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 7.4770 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 5.5513 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 5.1754 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 4.3597 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 4.9128 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 3.3059 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 2.5519 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 3.2260 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 2.6306 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.2969 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 0.6043 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -0.4248 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 0.5907 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 0.8176 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 2.4024 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 0.1136 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 1.4282 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 3.0633 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 1.6025 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 0.7538 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 2.4431 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 3.2844 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.6379 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 2.3578 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 2.6607 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 0.7158 -4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 0.3176 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.6177 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.2772 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -4.5281 -6.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -3.6521 -5.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -5.6402 -4.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 -5.9092 -5.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 -4.4573 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -7.1026 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -7.8452 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -9.5770 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -8.9414 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -9.9234 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -10.7167 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -9.7015 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -8.1111 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -9.7927 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -8.4420 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -8.3436 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -8.0031 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -6.4968 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -6.2608 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -4.4259 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -5.5061 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -4.5716 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -6.3413 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -5.4259 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -6.2944 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -3.2629 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -4.2066 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -4.8041 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -3.0468 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.0754 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -4.8683 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -2.8710 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9457 -4.8996 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1358 -3.2674 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7460 -3.4455 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -4.7607 -2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 -5.9125 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 -5.0976 -3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.9726 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -4.3460 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -2.2550 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -3.4342 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -2.2670 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -1.0787 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -1.3049 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -0.0127 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -0.9006 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 0.3542 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.5247 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 1.7635 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.9066 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 0.7404 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 3.0505 4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 2.3307 4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6246 3.4760 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4202 4.6141 3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 4.7799 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 3.6093 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 5.2053 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 6.3581 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 5.3080 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 6.5495 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 8.0183 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 6.7889 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 8.2166 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 6.9679 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 9.2371 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 10.8167 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 10.4466 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 9.8199 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 9.0190 -4.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 8.1592 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 7.3456 -3.6179 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 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 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 43 45 1 0 25 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 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 24107 1 0 24108 1 0 25109 1 1 26110 1 0 26111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END