HMDB0015024 RDKit 3D Bumetanide 45 46 0 0 0 0 0 0 0 0999 V2000 4.9891 -1.9981 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -1.0364 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -0.8437 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.3068 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -0.0975 -0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 0.8779 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 1.8454 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 2.7750 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 3.7949 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 3.7981 2.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 4.7600 2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 2.7794 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 1.8116 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 1.8060 -0.7155 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.5316 2.0237 -2.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.5253 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 2.9721 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 0.8846 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -0.0662 -1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -1.2802 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.5295 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -2.7002 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -3.6568 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -3.4626 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -2.2743 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -2.6564 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.6656 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -1.4333 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -1.4328 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -0.0713 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -1.8380 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.2497 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -0.9208 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 0.6974 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -0.7379 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 1.8635 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 4.5408 3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 3.5268 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 1.4529 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 3.0450 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -0.7463 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -2.8221 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -4.6036 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -4.2306 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -2.1200 -2.8967 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 13 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 18 6 1 0 25 20 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 7 36 1 0 11 37 1 0 12 38 1 0 15 39 1 0 15 40 1 0 21 41 1 0 22 42 1 0 23 43 1 0 24 44 1 0 25 45 1 0 M END