HMDB0034639 RDKit 3D Esculentic acid (Phytolacca) 82 86 0 0 0 0 0 0 0 0999 V2000 -5.5992 2.3986 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 1.0215 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 0.7070 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -0.2969 -2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 1.5522 -3.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 0.0541 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 0.1063 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -0.4959 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -1.9608 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -2.8176 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -2.4268 2.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 0.1479 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -0.3031 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.0453 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 1.4336 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.4432 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -0.9697 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.2199 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -1.0237 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -0.0676 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.2281 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.7726 -2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -0.1765 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.4514 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -1.8008 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 0.3607 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 0.0038 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 1.8295 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 1.9649 -0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 0.2247 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -0.7903 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.4678 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 -0.8681 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -2.2942 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -0.2733 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 1.0560 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5449 2.3134 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8281 2.9169 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 3.0426 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 2.5504 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6603 -0.9880 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7188 0.4137 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 1.1256 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -0.4723 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 -3.2053 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -0.1341 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 1.2443 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 0.3293 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -1.3292 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 1.8201 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 1.9509 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 1.7962 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -1.2677 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -2.2693 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -0.6021 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -2.0121 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 2.0800 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 1.2424 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 1.5108 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -0.6509 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -1.8470 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 0.8873 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -0.7127 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -0.1603 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 -2.3650 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -1.0688 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 0.6721 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 0.2226 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 2.4157 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 2.2526 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 1.8373 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 1.2065 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -0.5372 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -1.8259 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 -1.0449 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 0.5731 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -2.5363 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -3.0626 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -2.4680 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.0499 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 1.1809 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.9012 -0.1639 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 3 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 26 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 16 35 1 0 35 36 1 0 36 2 1 0 35 8 1 0 33 14 1 0 33 19 1 0 30 20 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 21 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 25 65 1 0 27 66 1 0 27 67 1 0 27 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 32 75 1 0 32 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 35 80 1 0 36 81 1 0 36 82 1 0 M END