HMDB0030702 RDKit 3D Neochlorogenin 75 80 0 0 0 0 0 0 0 0999 V2000 7.5874 1.2625 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 0.5059 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 1.4042 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 0.5187 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 0.1261 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.1398 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -0.5682 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 1.2188 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 1.0246 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 1.7109 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 0.7180 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 0.5885 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.1125 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 0.3601 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 1.5273 -2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 0.5491 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.2985 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.8238 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3342 2.2310 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 0.3666 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 0.2479 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -0.3432 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 -1.7188 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -0.3570 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -1.7056 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -1.8040 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -0.5656 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 -0.5195 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.4649 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -1.0436 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.1768 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 1.9789 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 1.7152 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 0.5323 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 0.0769 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 1.9110 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 2.1469 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.1115 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -0.3903 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -0.8303 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -1.4535 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.2602 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 2.1548 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 2.6000 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 1.1731 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 1.6216 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 0.6810 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.9809 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.4545 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 1.2620 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.6393 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 -0.7237 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 0.9436 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4366 0.5531 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 2.6422 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 1.1359 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 -0.5685 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 1.2356 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -0.4270 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1243 -2.0981 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 -1.6895 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -2.4731 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 0.0103 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -2.2256 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -2.2806 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -2.5231 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -2.3746 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -1.5438 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -0.0224 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 0.0930 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -0.7668 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.3914 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -1.7678 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -2.8098 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -2.8714 0.4825 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 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 7 2 1 0 29 9 1 0 30 5 1 0 27 11 1 0 24 12 1 0 22 16 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 7 40 1 0 7 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 18 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 31 75 1 0 M END