HMDB0189181 RDKit 3D CL(10:0/i-12:0/i-12:0/i-12:0) 180179 0 0 0 0 0 0 0 0999 V2000 3.6436 -7.7046 -3.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -6.8409 -4.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -6.1847 -5.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 -5.3471 -6.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -4.6313 -7.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -3.7045 -7.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -2.9654 -8.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -2.0311 -7.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -2.7669 -7.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -1.7853 -6.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -0.5520 -6.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -2.1091 -5.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -1.2439 -5.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -0.7732 -3.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9306 -0.1761 -3.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.0446 -3.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -0.4417 -3.3468 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4019 -0.2604 -4.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -1.4702 -2.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.0961 -2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 1.2422 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 2.6063 -1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6208 3.6195 -2.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 2.7074 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 1.6424 0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 1.6013 1.7899 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7365 0.3224 2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 1.4696 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 2.9070 2.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 3.1572 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 4.3810 4.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6806 3.9901 5.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 3.0364 6.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 2.4716 7.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 2.8036 7.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 1.5158 8.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 0.2038 7.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -0.6322 8.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -1.9687 8.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -1.9431 7.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.3743 7.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -3.4799 6.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -4.9045 5.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 -4.9542 4.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -4.3578 3.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -6.3569 4.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 5.3993 3.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 6.5719 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 6.5871 3.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 7.6448 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 8.6049 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 8.1733 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 7.0498 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 6.7953 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 6.4801 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 6.2357 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 5.9437 -3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 5.7136 -4.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 4.5771 -4.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 5.4216 -5.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 -1.8744 -3.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -1.7882 -2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -0.7495 -2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -2.8223 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 -2.3467 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -1.1961 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -1.6256 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.5690 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 0.6190 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.2642 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -0.4359 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -0.8073 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -1.7454 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -1.5428 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -7.0371 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -8.3232 -3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -8.3623 -4.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -6.0290 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -7.4500 -5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -6.9480 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -5.5381 -5.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 -4.5912 -6.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -5.9942 -7.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 -5.3596 -8.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -4.0048 -8.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -3.0380 -6.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -4.3652 -6.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -2.3747 -8.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -3.7235 -9.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -1.2655 -7.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -1.4396 -8.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -3.4444 -7.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -3.3116 -6.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 -1.7852 -5.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -0.3815 -6.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -0.0297 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 0.2187 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.7243 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -2.3060 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.1059 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.4707 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 2.6770 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 3.3027 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.5882 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 3.6941 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 2.3936 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 3.4026 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 2.2532 3.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 4.5592 4.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 4.8413 6.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 3.5594 4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 1.3320 9.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 1.9480 8.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 0.4910 6.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -0.3339 7.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.0364 9.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -0.8100 9.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -2.6277 7.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -2.4585 9.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -1.4551 7.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -1.3886 6.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -3.9548 6.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -3.7723 8.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -3.0930 5.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -2.9197 6.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -5.4055 6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -5.5339 5.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -4.3770 5.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -3.3349 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -4.3301 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -4.9511 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -6.2788 3.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -6.8199 5.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -6.9818 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 8.2400 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 7.2375 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 9.5081 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 8.9861 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 9.0992 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 7.9885 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 6.0701 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 7.2800 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 5.9295 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 7.6488 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 5.6704 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 7.4034 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 7.0750 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 5.3184 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 6.8569 -3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 5.1206 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 6.6224 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 4.8146 -3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.6369 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 4.3735 -5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 6.2214 -5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 5.2589 -6.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 4.4577 -5.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -3.7545 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 -3.1602 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -1.9561 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 -3.1858 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -0.3461 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 -0.9831 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -2.4073 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 -2.1883 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -0.1991 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -1.0321 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 1.3131 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 1.1652 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.1934 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.3721 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -1.3514 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 0.3019 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 0.1073 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -2.3460 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -2.4180 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.1409 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -0.9896 3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -2.5624 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -1.6097 1.6914 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 2 0 10 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 2 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 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 2 0 34 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 44 45 1 0 44 46 1 0 31 47 1 0 47 48 1 0 48 49 2 0 48 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 58 60 1 0 14 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 0 2 79 1 0 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 5 84 1 0 5 85 1 0 6 86 1 0 6 87 1 0 7 88 1 0 7 89 1 0 8 90 1 0 8 91 1 0 9 92 1 0 9 93 1 0 13 94 1 0 13 95 1 0 14 96 1 1 15 97 1 0 15 98 1 0 19 99 1 0 21100 1 0 21101 1 0 22102 1 1 23103 1 0 24104 1 0 24105 1 0 28106 1 0 30107 1 0 30108 1 0 31109 1 1 32110 1 0 32111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 45129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 46134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 59152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 60157 1 0 64158 1 0 64159 1 0 65160 1 0 65161 1 0 66162 1 0 66163 1 0 67164 1 0 67165 1 0 68166 1 0 68167 1 0 69168 1 0 69169 1 0 70170 1 0 70171 1 0 71172 1 0 71173 1 0 72174 1 0 73175 1 0 73176 1 0 73177 1 0 74178 1 0 74179 1 0 74180 1 0 M END