HMDB0116358 RDKit 3D CDP-DG(i-24:0/i-16:0) 169170 0 0 0 0 0 0 0 0999 V2000 2.2582 -7.2255 3.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -8.6745 3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -9.1363 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -9.0071 3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -8.2795 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -8.3993 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -7.6380 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -7.7197 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -7.1198 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -5.6362 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -5.0443 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -3.5253 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -2.9317 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -1.4897 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.7436 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -0.6452 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.1902 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.2382 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -0.4646 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 0.5906 2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 1.2787 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 2.2935 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 2.9458 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.7727 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 4.0967 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 4.2419 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 5.0772 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 5.3343 -3.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6014 6.3570 -3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 5.9667 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 7.1880 -2.7214 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0381 8.4958 -2.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 7.3072 -1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 7.1046 -4.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 5.7979 -4.2476 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1173 4.8415 -5.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 6.2982 -4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 4.9693 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 5.2764 -2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 4.5518 -0.8757 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1450 4.9143 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 4.3501 1.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7596 4.7242 2.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 5.2246 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 5.5781 3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 5.4178 4.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 5.7596 5.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 4.9191 4.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 4.5834 3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 4.1250 3.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 4.8678 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 6.0628 2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 5.0834 -0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4481 6.4565 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 4.1725 -3.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.5427 -4.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 4.0909 -5.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.2811 -5.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.5941 -4.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 2.3514 -4.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 1.5845 -3.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 0.2767 -3.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.4434 -2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 0.3277 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -0.4252 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 -0.6890 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -1.4274 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -1.6988 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -2.3977 3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 -1.7258 3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.3593 4.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 -1.6670 2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -6.9560 4.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -7.1019 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.5230 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -9.2141 4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -8.3046 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -9.8617 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -9.7427 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -8.7258 4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -10.1305 3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -7.1725 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -8.4789 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -9.4585 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -8.0363 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -6.6018 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -8.0212 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -8.7967 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -7.2714 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -7.3111 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -7.6915 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -5.4132 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -5.1601 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -5.2171 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -5.5163 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -3.4667 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -3.1069 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.3213 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -3.4243 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -1.2647 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -0.9487 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -1.1921 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.3489 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.6178 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -0.2241 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.2827 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 0.2226 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -1.2689 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.3677 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -0.8287 3.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -1.4560 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 0.1464 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 1.3359 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 1.8164 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.5391 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 1.7704 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 3.0403 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 3.4705 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 2.0942 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 6.0680 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 4.7354 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 5.7850 -3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 7.3089 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 6.6188 -4.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 8.1865 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 6.4914 -5.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8605 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 6.3377 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 3.4657 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 3.2638 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 5.3583 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 5.9853 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 6.7059 6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 5.0144 6.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 4.0940 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 6.7799 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 4.5771 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 6.6644 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 1.5888 -5.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 2.4449 -6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.6410 -4.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 1.2364 -3.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 2.5630 -5.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 3.2891 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 2.1957 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 1.4994 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -0.3972 -4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.5194 -4.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.5448 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -1.4303 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 0.5553 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.3239 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -1.3752 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 0.1554 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -1.3292 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 0.2484 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -2.3853 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -0.7462 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -2.4111 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -0.8013 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -2.5167 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -3.4405 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -2.3439 4.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -0.0294 5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 0.4238 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -0.3963 5.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 -0.6410 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7116 -2.0340 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 -2.3847 2.1011 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 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 35 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 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 49 50 2 0 42 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 28 55 1 0 55 56 1 0 56 57 2 0 56 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 53 40 1 0 49 43 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 27120 1 0 27121 1 0 28122 1 6 29123 1 0 29124 1 0 33125 1 0 37126 1 0 39127 1 0 39128 1 0 40129 1 6 42130 1 6 44131 1 0 45132 1 0 47133 1 0 47134 1 0 51135 1 0 52136 1 0 53137 1 6 54138 1 0 58139 1 0 58140 1 0 59141 1 0 59142 1 0 60143 1 0 60144 1 0 61145 1 0 61146 1 0 62147 1 0 62148 1 0 63149 1 0 63150 1 0 64151 1 0 64152 1 0 65153 1 0 65154 1 0 66155 1 0 66156 1 0 67157 1 0 67158 1 0 68159 1 0 68160 1 0 69161 1 0 69162 1 0 70163 1 0 71164 1 0 71165 1 0 71166 1 0 72167 1 0 72168 1 0 72169 1 0 M END