HMDB0033166 RDKit 3D Octyl octanoate 50 49 0 0 0 0 0 0 0 0999 V2000 8.2544 -0.1480 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 0.3466 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 0.0135 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.5027 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -0.1162 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 0.2597 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.0026 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.5795 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 0.2572 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 0.6546 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 1.3372 1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 0.2268 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 0.7298 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 0.2735 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 0.7717 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6125 0.3210 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 -1.1837 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1510 -1.6301 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4956 -1.2083 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1658 0.4658 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -0.0488 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 -0.1947 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 1.4201 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -1.0549 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 0.5205 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 1.6176 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.3378 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -1.2352 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 0.1809 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.2276 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 1.3770 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 0.3116 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.1294 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 1.6358 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.0213 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 0.6281 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 -0.8819 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 1.8099 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 0.2178 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -0.8210 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 0.7343 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 1.8809 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.4643 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3368 0.7792 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 0.6729 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 -1.6824 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 -1.6116 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0993 -2.6801 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6555 -1.0384 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7327 -1.6163 0.5484 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 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 12 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 M END