HMDB0033008 RDKit 3D 4-O-Caffeoyl-3-O-feruloylquinic acid 64 66 0 0 0 0 0 0 0 0999 V2000 6.0303 5.5644 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 4.4002 0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 3.1603 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 3.0355 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.7979 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 1.8571 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 1.1084 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 0.1128 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -0.2142 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -0.6575 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -1.6452 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -2.9858 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -4.0953 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -4.1875 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -5.3631 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -5.5519 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -6.3925 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -3.9098 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -2.5208 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -2.4284 3.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -1.4864 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -1.8773 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 -1.0199 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 0.0511 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 -1.5451 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 -0.9278 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 0.4114 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8833 0.6197 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4005 1.8772 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 2.9974 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 4.2647 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 2.8171 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 3.9028 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 1.5227 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 0.6943 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 0.8101 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 2.0300 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 2.0932 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 5.6288 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 6.4645 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 5.6163 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 3.9274 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 2.6236 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.2824 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.7564 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -3.1581 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -2.9679 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -3.7176 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -7.2797 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -4.2636 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -4.5849 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -2.3054 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -1.7296 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -0.4891 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 -2.5798 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 -1.5104 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5213 -0.2328 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4729 2.0585 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1065 4.4748 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 3.8352 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.4941 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -0.3092 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 -0.0824 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 1.2415 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 5 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 3 1 0 21 11 1 0 34 27 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 6 43 1 0 7 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 14 48 1 0 17 49 1 0 18 50 1 0 18 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 25 55 1 0 26 56 1 0 28 57 1 0 29 58 1 0 31 59 1 0 33 60 1 0 34 61 1 0 35 62 1 0 36 63 1 0 38 64 1 0 M END