HMDB0258601 RDKit 3D Sulforhodamine 101 72 79 0 0 0 0 0 0 0 0999 V2000 -1.0070 1.5270 -2.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 2.1232 -2.6428 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3973 1.0563 -2.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 3.2273 -3.9068 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5269 2.9291 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 4.2972 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 5.0059 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 6.7264 0.1117 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1458 7.1158 -1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 7.0791 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 7.6387 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 4.3176 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 2.9698 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 2.2405 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 0.8120 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 0.3817 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 1.2425 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 0.7739 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 -0.6004 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -1.4346 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -0.9801 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.9139 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -1.4923 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -0.1189 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 0.2868 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.6324 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -1.9545 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -2.4163 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -3.8597 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -4.6660 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -4.2711 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -2.9185 0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 -2.4952 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -1.2137 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.1385 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -2.9171 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.1591 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -2.4523 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -1.0544 0.2834 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.1327 -0.2152 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 1.1246 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 1.7084 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 4.8583 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 8.0831 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 4.8755 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 2.4792 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 2.3202 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 1.3464 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -4.0553 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -4.2608 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -4.6375 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -5.7273 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -4.4363 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -4.9281 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 -3.2314 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 -2.2635 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -1.4490 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -0.8658 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 0.5180 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 0.5321 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -3.4928 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -3.1292 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -4.2180 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -2.7261 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 -2.5605 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -2.9371 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 -0.7544 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 -0.1513 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 0.9480 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 1.7506 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 1.7303 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 2.7030 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 7 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 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 20 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 14 5 1 0 24 15 1 0 35 26 1 0 21 16 1 0 28 23 1 0 42 18 1 0 39 19 2 0 32 27 1 0 6 43 1 0 11 44 1 0 12 45 1 0 13 46 1 0 17 47 1 0 25 48 1 0 29 49 1 0 29 50 1 0 30 51 1 0 30 52 1 0 31 53 1 0 31 54 1 0 33 55 1 0 33 56 1 0 34 57 1 0 34 58 1 0 35 59 1 0 35 60 1 0 36 61 1 0 36 62 1 0 37 63 1 0 37 64 1 0 38 65 1 0 38 66 1 0 40 67 1 0 40 68 1 0 41 69 1 0 41 70 1 0 42 71 1 0 42 72 1 0 M CHG 2 4 -1 39 1 M END