HMDB0249470 RDKit 3D Butralin 42 42 0 0 0 0 0 0 0 0999 V2000 4.4363 1.0252 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 0.9984 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -0.3517 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -0.3003 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -0.6390 0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -0.5456 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 -1.5542 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -2.8337 -0.0884 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.3636 -3.8171 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -3.1010 -0.3254 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4623 -1.3393 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -0.1362 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 0.0808 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 0.5869 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 1.1188 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -1.1721 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 0.8796 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 0.6834 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 1.7196 1.4656 N 0 0 0 0 0 4 0 0 0 0 0 0 0.4955 2.8927 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.3310 2.3186 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5450 1.9639 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 0.9768 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 0.1376 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 1.1292 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.8074 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.1280 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 -0.7876 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -0.8199 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.7463 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.9724 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -2.1672 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 0.9112 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.2198 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 1.4326 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 0.9898 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 2.1380 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 0.8924 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -0.8450 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -1.8225 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -1.7167 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 1.8278 0.6933 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 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 6 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 11 32 1 0 14 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 M CHG 4 8 1 10 -1 19 1 21 -1 M END