HMDB0251596 RDKit 3D Dothiepin sulfoxide 43 45 0 0 0 0 0 0 0 0999 V2000 3.5524 1.5033 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.4007 -0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -0.5182 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.5185 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 0.7195 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -0.3445 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -0.3434 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 0.9409 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 1.6586 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 2.8966 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 3.4320 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 2.7297 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 1.4572 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 0.8606 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -0.7617 0.1995 S 0 0 0 0 0 4 0 0 0 0 0 0 -5.2674 -1.3300 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -1.8770 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -3.2085 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -4.2281 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -3.9862 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -2.6710 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -1.6447 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.6420 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 1.2532 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 2.4743 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -0.1008 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -0.9031 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -1.4120 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.3904 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -0.3551 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 1.7392 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 0.6363 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -1.3506 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 1.1998 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.4451 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 4.4282 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.1004 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 1.5195 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 0.9680 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -3.3822 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -5.2480 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -4.7879 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -2.4612 -0.0723 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 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 7 1 0 13 8 1 0 22 17 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 9 34 1 0 10 35 1 0 11 36 1 0 12 37 1 0 14 38 1 0 14 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 21 43 1 0 M END