HMDB0031987 RDKit 3D Sulforhodamine B 68 71 0 0 0 0 0 0 0 0999 V2000 5.3375 -4.0279 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -2.5116 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 -1.8649 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 -1.9816 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 -1.2027 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -1.0972 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.2800 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 0.9704 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 0.3069 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 0.9894 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 2.4315 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 3.1276 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 4.4993 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 5.2191 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 6.9861 0.3100 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.1817 7.4719 1.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 7.4401 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 7.6382 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 4.5343 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 3.1375 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 2.4172 -2.5180 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.3800 3.5144 -3.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.6076 -2.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 1.3937 -2.7145 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.1803 0.2689 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 0.8934 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 0.1348 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -1.2635 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -1.9583 0.7178 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.5964 -3.4019 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -4.0324 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 -1.3145 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 -1.4667 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -1.9017 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -1.1789 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -1.7601 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -1.0807 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -1.7414 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 -4.4904 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -4.4257 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -4.3668 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -2.2694 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -2.1777 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -3.0409 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -1.5783 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -1.5217 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 -1.4295 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 -0.0976 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 0.7911 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 2.0578 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 2.5597 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 5.0533 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 8.2104 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 5.1452 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 1.9877 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 0.6744 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2544 -3.7063 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -3.8825 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 -4.4795 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 -4.8930 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -3.3063 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -1.9143 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 -0.2810 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 -2.4186 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2274 -1.1824 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5628 -0.6850 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -2.9902 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -2.8187 0.0216 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 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 14 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 10 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 28 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 6 1 0 37 9 1 0 20 11 1 0 35 25 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 5 48 1 0 7 49 1 0 8 50 1 0 12 51 1 0 13 52 1 0 18 53 1 0 19 54 1 0 26 55 1 0 27 56 1 0 30 57 1 0 30 58 1 0 31 59 1 0 31 60 1 0 31 61 1 0 32 62 1 0 32 63 1 0 33 64 1 0 33 65 1 0 33 66 1 0 34 67 1 0 38 68 1 0 M CHG 2 24 -1 29 1 M END