HMDB0067646 RDKit 3D TG(i-22:0/13:0/i-14:0) 158157 0 0 0 0 0 0 0 0999 V2000 -6.2372 -3.6952 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -2.3890 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -1.4990 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 -0.2384 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 0.8238 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 1.4432 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 0.5915 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 1.5251 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 0.7727 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 0.1969 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.5057 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 0.3048 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.4596 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 1.7080 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 2.3528 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 3.4562 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3202 3.3993 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 2.2596 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 1.9922 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 2.7904 2.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.8978 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 0.1994 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -0.5041 2.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -1.6308 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 -2.2447 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -3.4267 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -4.0398 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -5.1495 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 -6.3981 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -7.3636 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -7.1890 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -6.8960 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -6.9009 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -5.9147 3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -4.4883 3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -3.4662 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -3.5864 4.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -2.5721 4.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -1.1440 4.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -0.2139 4.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -0.8299 5.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 4.7648 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 4.6282 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 5.5774 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 6.6845 -2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 5.3140 -2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 6.4847 -2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 7.5873 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 7.0806 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 6.5240 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 7.4793 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 6.8171 -2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 5.7621 -3.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 5.0796 -4.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 4.0185 -5.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 4.3309 -6.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 4.8548 -6.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 5.2143 -7.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 -4.5563 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 -3.6820 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 -3.8355 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 -1.8037 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3148 -2.5689 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 -1.3543 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -2.0371 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 -0.5601 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8073 0.1803 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 1.6247 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 0.4019 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 2.3718 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.9104 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -0.2772 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 0.2626 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 1.7866 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 2.3804 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -0.0350 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 1.4897 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -0.6012 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.9061 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -1.3676 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -0.8925 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 0.6233 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -0.3554 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 3.4365 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 4.2795 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 3.3103 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 1.3230 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 0.1384 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -0.5592 4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 0.9315 4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -0.9920 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 0.2138 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -2.3409 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.3104 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -2.4491 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -1.4601 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -2.9974 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -4.1618 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -4.3092 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -3.2248 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 -4.7480 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -5.4086 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -6.9374 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -6.1146 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -8.3769 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -7.7105 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -6.3780 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -8.1718 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -5.9487 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 -7.7412 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -7.9521 3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -6.6972 4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -6.0826 4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -6.0345 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -4.4177 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -4.2880 4.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.4439 3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -3.7028 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -4.5820 4.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -3.4738 5.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -2.7418 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -2.7332 5.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.9227 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 0.7241 5.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 0.1209 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -0.7019 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -1.0688 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -1.3293 6.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 0.2718 5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 4.8927 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 5.6002 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 4.7685 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 4.5700 -3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 6.1228 -3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 6.9100 -3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 7.8680 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 8.4604 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 7.9463 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 6.3056 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 5.5887 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 6.1931 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 7.9505 -2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 8.3343 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 7.5025 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 6.2177 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 5.0161 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 6.2907 -4.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 4.6890 -3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4357 5.9053 -4.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 3.5710 -5.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 3.1592 -4.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 3.3426 -7.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 4.3598 -7.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 4.5119 -5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 5.9353 -6.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 5.0596 -8.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 4.8407 -7.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 6.2758 -7.1333 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 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 1 0 29 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 39 41 1 0 16 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 16 84 1 1 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END