HMDB0061559 RDKit 3D PS(DiMe(11,3)/MonoMe(13,5)) 147148 0 0 0 0 0 0 0 0999 V2000 2.4076 -4.1052 -8.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -2.9764 -8.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -2.6505 -7.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -1.5117 -7.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -0.2510 -8.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 0.3276 -7.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 0.0076 -5.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 0.8642 -5.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 0.8873 -3.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 1.6975 -6.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 2.7998 -6.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 4.1183 -5.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 4.1018 -4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 5.4650 -4.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 6.0674 -4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 7.4378 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 7.4286 -2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 6.6549 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 6.6892 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 6.0041 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 4.5189 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 3.8243 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 2.3431 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 1.8204 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 1.4722 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 0.0796 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 -0.3131 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 0.0233 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -0.1136 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.5453 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 0.2753 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 0.3426 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.7100 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.9841 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 2.5656 2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 1.7302 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 0.6381 3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 -0.1600 4.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 -1.1777 3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3867 -2.0577 4.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4774 -2.9762 5.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 -4.2658 5.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -4.8812 6.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1680 -6.3479 5.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -6.5395 5.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 -5.9795 3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -3.9461 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 -4.1735 7.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6153 -2.7241 6.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -1.4403 7.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -0.7634 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -2.1070 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -3.0837 2.6379 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3902 -3.7217 2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -2.0624 3.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.2925 2.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -5.4238 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -6.5958 2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -6.3280 1.7892 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -7.1688 3.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -7.5002 4.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -7.3456 4.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 1.3370 -7.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -4.3808 -7.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -3.8363 -8.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -5.0509 -8.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -3.3857 -9.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.1238 -9.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -3.5799 -7.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.4448 -6.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -1.8509 -8.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.3972 -6.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 0.4959 -8.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -0.3353 -9.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -0.7524 -5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.4696 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 1.2876 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -0.1488 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 2.9726 -7.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 2.4986 -5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 4.8312 -6.0534 H 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9961 -1.4669 5.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2096 -2.6436 4.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 -6.8894 5.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 -6.7301 6.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -6.0957 5.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -7.6311 5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -6.6080 3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 -4.9287 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -6.0884 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 -5.2636 7.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -3.5858 7.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 -3.8792 8.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -1.6355 8.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 -0.7578 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3861 -1.0299 6.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -0.5649 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -0.5824 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -2.4648 4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -5.1698 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -5.7581 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -7.4190 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -5.3463 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -7.0329 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -7.3231 3.6634 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 44 45 1 0 45 46 1 0 43 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 2 0 60 62 1 0 10 63 1 0 63 6 1 0 49 41 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 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