HMDB0301901 RDKit 3D Petunidin 3-(6''-acetylglucoside) 62 65 0 0 0 0 0 0 0 0999 V2000 -3.3426 -1.9098 5.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 -2.7726 5.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.4451 4.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -1.2879 3.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.9476 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 0.3575 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.1568 2.2059 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.8594 2.3530 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 3.1150 2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 4.4095 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 5.2044 2.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 4.9168 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 4.1513 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 4.6494 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 2.8852 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 2.1198 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 0.8223 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.0796 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 0.5153 -1.2239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5056 0.2337 -2.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 0.1159 -3.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9283 -1.3394 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -1.4514 -4.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -2.6612 -4.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -2.6456 -5.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -3.7366 -4.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.9041 -2.8554 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4893 2.2388 -2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 0.2150 -1.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8011 -1.0399 -1.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 0.0965 -0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4195 0.8380 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -1.8892 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -3.0361 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -3.9553 1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -3.4073 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -4.5818 4.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -2.3315 6.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -0.9277 6.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -1.7755 5.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 -0.5780 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 2.7487 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 5.1055 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 5.9029 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 4.1133 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 2.4311 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 1.6391 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.5422 -4.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -1.7599 -4.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -1.9454 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 -2.7797 -4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 -1.6383 -6.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -3.4747 -6.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 0.7835 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 2.7835 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 0.8430 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -1.3086 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -0.9964 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 1.7943 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -1.7091 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -4.7978 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -4.9360 4.9637 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 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 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 24 26 2 0 21 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 5 33 2 0 33 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 36 3 1 0 17 6 1 0 31 19 1 0 15 8 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 0 9 42 1 0 11 43 1 0 12 44 1 0 14 45 1 0 16 46 1 0 19 47 1 6 21 48 1 6 22 49 1 0 22 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 27 54 1 6 28 55 1 0 29 56 1 1 30 57 1 0 31 58 1 1 32 59 1 0 33 60 1 0 35 61 1 0 37 62 1 0 M CHG 1 7 1 M END