HMDB0259284 RDKit 3D Tritiozine 39 40 0 0 0 0 0 0 0 0999 V2000 -2.6169 2.1729 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 1.1259 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 0.7309 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 1.3111 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 0.9052 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 1.5218 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 3.0683 1.2251 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 0.8730 0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -0.4669 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -0.7801 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -0.1952 -0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 0.4436 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.5371 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.1055 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -0.6998 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 -1.7184 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -2.1964 2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -0.2783 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 -0.8801 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -2.0107 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 2.4469 -3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 1.8395 -3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 3.0748 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 2.0979 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -1.2326 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -0.5612 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -0.5829 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 -1.8984 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 0.8919 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -0.2889 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 2.1443 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 2.1614 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.4404 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.3468 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -3.1912 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -1.5200 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.9480 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -2.0111 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -1.9935 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 18 3 1 0 13 8 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 17 34 1 0 17 35 1 0 17 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 M END