HMDB0066371 RDKit 3D TG(21:0/20:0/i-17:0) 185184 0 0 0 0 0 0 0 0999 V2000 2.4264 -1.8633 -4.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -0.9421 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -1.2871 -3.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -2.5999 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -3.0879 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 -3.3268 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -3.8479 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -4.0705 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -4.5568 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -5.8362 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -6.2331 2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -7.4738 3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -7.3793 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -6.5483 4.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -5.1239 4.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -4.1741 3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -2.7392 3.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -2.4540 4.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.9644 4.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -0.5393 5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -0.9599 4.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -1.8224 5.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -0.6197 3.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -1.2236 3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -0.9684 2.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3683 0.4550 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 1.3183 1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 2.6632 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 3.0332 1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 3.6816 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 3.6954 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 4.8303 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 5.2157 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 5.6455 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 4.6166 3.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 5.2481 4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 4.2090 5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 4.8997 7.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 4.0604 8.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 3.2270 8.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 2.2463 7.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 1.5095 7.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 0.5119 6.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -0.5569 6.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 1.1639 5.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -1.4161 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -2.4184 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -2.9177 0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -2.8892 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -1.8214 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -2.3645 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -1.5798 -3.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -0.3117 -4.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.8107 -3.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 2.0448 -4.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 2.5969 -4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 3.7747 -5.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 3.6508 -6.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 2.9811 -7.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 3.1641 -8.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 2.4813 -9.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 2.6049 -8.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 2.0794 -7.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 2.2470 -6.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8175 1.7062 -5.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 0.2385 -5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7049 -0.2546 -3.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -2.7397 -4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -2.2111 -5.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -1.3250 -5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -0.7000 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 0.0744 -4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -0.4572 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -1.0781 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -3.4172 -3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -2.6096 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -2.3467 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -4.0690 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -4.2021 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 -2.5307 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -4.7681 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -3.1198 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -4.7540 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -3.0780 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -3.7345 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -4.7551 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -5.9603 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -6.6158 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -5.3904 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -6.5192 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -8.2942 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -7.7481 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -7.2524 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -8.4538 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -6.6967 4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -7.0461 5.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -4.8125 5.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -4.9371 5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -4.3168 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -4.2286 3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -2.3903 4.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 -2.1266 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.9716 5.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 -2.7832 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -0.4204 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -0.5710 5.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 0.6175 5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -0.8450 6.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -2.3059 3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -0.7717 4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -1.5662 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 0.8428 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 0.5456 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 3.5970 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 4.7073 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 2.7058 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 3.8749 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 4.5828 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 5.7240 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 6.0745 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 4.4326 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 6.6052 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 5.9772 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 4.1301 3.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 3.8104 3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 6.0746 5.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 5.6837 4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 3.8391 6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 3.3806 5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 5.6612 7.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 5.5811 6.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 3.4334 8.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 4.7455 9.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 2.6259 9.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 3.9417 8.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 1.5723 6.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.8493 6.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 0.9721 8.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 2.2964 7.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.0045 6.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -0.3828 6.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -0.5788 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -1.5809 6.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 1.6555 4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 1.8084 5.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 0.3268 4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -3.8438 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -3.0596 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -1.7817 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -0.8683 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -3.3436 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -2.7577 -3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -1.4118 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -2.2481 -4.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -0.5672 -4.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 0.0264 -4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 0.6175 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 1.1007 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 1.8562 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 2.8534 -3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 1.8484 -5.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 2.9724 -3.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.5605 -5.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 4.3276 -5.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 3.1701 -7.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 4.7113 -7.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 3.3656 -6.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 1.8951 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 2.8293 -9.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 4.2866 -8.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 1.3399 -9.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 2.7056 -10.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 3.6400 -8.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 1.9795 -9.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8205 0.9931 -7.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 2.6415 -6.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1303 1.6107 -7.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 3.3028 -6.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8351 1.8949 -4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1396 2.2795 -4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0126 -0.3777 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 0.1076 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7832 -0.2832 -3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 0.4120 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 -1.3024 -3.7566 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 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 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 24109 1 0 24110 1 0 25111 1 1 26112 1 0 26113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 44141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 45146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END