HMDB0015222 RDKit 3D Pentolinium 49 50 0 0 0 0 0 0 0 0999 V2000 2.4274 -1.0892 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -0.1576 0.2480 N 0 0 0 0 0 4 0 0 0 0 0 0 2.1600 -0.0489 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -0.0169 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 1.1286 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 1.1711 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -0.0189 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -0.0582 -0.6755 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.5426 0.4645 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 0.5472 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -0.4193 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -1.7243 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -1.4470 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -0.6900 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -0.0364 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 1.3871 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 1.1153 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -0.5333 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.8526 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -1.6427 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -0.8200 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 0.9188 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.9825 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.0648 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 1.1057 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.1203 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 1.2239 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.1387 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.1285 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.9407 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 1.5399 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 0.2656 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -0.0687 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 1.5493 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 0.6975 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 -0.1401 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -0.5349 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 -2.5561 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -2.0233 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 -2.1152 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 -1.5307 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.4236 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.7912 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 0.0774 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -0.5334 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 1.8226 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 2.0279 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 1.1911 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.8967 0.3236 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 13 8 1 0 1 18 1 0 1 19 1 0 1 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 9 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 17 49 1 0 M CHG 2 2 1 8 1 M END