HMDB0040270 RDKit 3D Diethylhexyl adipate 68 67 0 0 0 0 0 0 0 0999 V2000 7.4802 3.1460 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 1.6607 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 1.0383 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -0.4548 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -0.7914 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 -2.2638 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.9336 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.1320 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -0.5727 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -0.1245 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 0.6731 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -0.5685 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -1.6048 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -1.1286 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 0.0679 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 0.4544 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -0.2451 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.5015 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 2.0482 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 1.3358 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 1.3250 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 2.7837 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 -0.0490 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 -0.8412 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -1.1836 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -1.9683 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3492 3.6054 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 3.2946 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 3.6215 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 1.4837 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 1.2823 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 1.5742 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 1.1556 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -0.8397 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 -0.8877 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -0.4381 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 -2.7784 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -2.4980 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -4.0258 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -2.8757 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -2.4822 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.5218 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 0.9516 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 0.3070 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -1.0314 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -2.0372 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.4587 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -1.9793 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -0.8422 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.9168 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -0.1432 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 2.2153 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 3.0811 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 2.0084 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 0.8361 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8769 0.8364 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 3.1388 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 2.8938 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 3.4203 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -0.0661 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.6689 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 -0.4463 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 -1.8431 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3124 -0.4417 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2215 -1.9871 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 -2.1743 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5085 -2.9321 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1441 -1.3967 1.5552 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 5 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 12 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 15 51 1 0 19 52 1 0 19 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 26 68 1 0 M END