HMDB0037522 RDKit 3D Orange B 55 58 0 0 0 0 0 0 0 0999 V2000 -3.9876 6.2380 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 6.0718 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 4.8467 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 3.6140 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 3.5542 -1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 2.3765 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 1.1745 -0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 0.2107 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.2072 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -1.8039 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -3.1686 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -4.0069 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -5.7398 0.1686 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.8762 -6.4507 1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -6.2839 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -6.1464 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -3.4022 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -2.0376 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 0.8612 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.6093 1.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -0.2231 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -0.4894 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.0168 1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.2691 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -0.9822 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -1.2595 0.5694 S 0 0 0 0 0 6 0 0 0 0 0 0 7.1258 0.0109 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -2.2984 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -1.9025 2.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -0.4463 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.1513 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 0.3793 -2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.6272 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 0.3345 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.2009 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 2.2837 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 3.2516 2.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 6.0685 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 7.3280 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 5.6837 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 6.2187 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 6.9022 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -1.1682 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -3.6472 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -5.6263 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -4.0640 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 -1.5713 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 0.4601 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -1.2359 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.6819 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -1.4277 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -0.3512 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 0.6054 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 1.0410 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 0.5091 -1.3245 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 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 12 17 1 0 17 18 2 0 8 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 25 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 19 36 1 0 36 37 2 0 36 6 1 0 18 9 1 0 35 22 1 0 35 30 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 10 43 1 0 11 44 1 0 16 45 1 0 17 46 1 0 18 47 1 0 19 48 1 0 23 49 1 0 24 50 1 0 29 51 1 0 31 52 1 0 32 53 1 0 33 54 1 0 34 55 1 0 M END