HMDB0037183 RDKit 3D Polysorbate 60 72 72 0 0 0 0 0 0 0 0999 V2000 6.1809 1.9770 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 1.4591 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 1.0938 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 0.0153 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 -0.2255 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -1.2892 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -0.8130 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 0.4146 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 1.0549 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 0.3088 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.8175 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -1.4036 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -0.8872 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -2.4730 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -3.0434 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -2.1056 -0.3999 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4327 -2.8308 -0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 -1.5238 0.9947 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2499 -0.8216 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.4975 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.6785 0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3063 1.8928 0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 2.6181 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 3.9716 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 3.8224 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 -0.4990 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5720 -0.9084 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 -0.9638 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 -1.9147 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -3.2310 1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 1.3723 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 1.9417 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 3.0225 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 0.5927 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2369 2.2765 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 0.6835 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 1.9499 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 0.4049 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -0.9000 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -0.6046 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.6707 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -2.2069 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -1.4631 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.8965 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.6517 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.1819 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 1.2329 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 1.4837 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 2.0211 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.1017 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 1.0218 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -1.5959 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -0.3933 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -3.4692 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -3.9031 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -1.2967 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -2.8882 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.3175 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 1.0698 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 0.9101 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 0.6051 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 2.0799 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 2.8528 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 4.6092 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 4.4667 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9543 3.1061 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 -0.2874 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5537 -1.3235 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 0.0188 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 -1.6534 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6970 -1.9167 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -3.7582 2.4393 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 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 18 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 15 54 1 0 15 55 1 0 16 56 1 6 17 57 1 0 18 58 1 1 20 59 1 0 20 60 1 0 21 61 1 6 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 26 67 1 1 28 68 1 0 28 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 M END