HMDB0031026 RDKit 3D Calenduloside H 143150 0 0 0 0 0 0 0 0999 V2000 -7.1082 1.1443 4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9211 0.5856 3.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8997 1.2659 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 -0.9212 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0668 -1.4064 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 -1.2764 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 -1.3766 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -2.2594 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.4999 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9171 -0.6146 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2198 -0.9802 -2.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1458 0.0201 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6068 0.5352 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1909 -0.4659 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7852 1.1837 -3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7180 2.1988 -3.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4083 1.7214 -3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 2.5546 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4448 0.5794 -3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 0.1495 -4.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -2.5415 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 -2.6197 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -1.4324 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -1.8076 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -0.1897 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 0.9200 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 0.9466 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -0.2765 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 0.1328 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 1.2614 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -0.9526 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -0.4291 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.4450 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -0.2658 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 0.1574 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 -0.9428 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 -1.9314 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -3.0308 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -3.9846 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -3.0577 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -1.5316 -2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -2.2672 -3.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -0.0654 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 0.0552 -1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 0.5832 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1281 1.7997 -1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 1.6573 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 2.8369 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 3.0170 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2352 1.3113 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6213 0.4764 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3545 0.6561 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5559 0.0268 -2.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 -0.2677 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1207 -1.1697 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 0.6019 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 1.9624 -2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 1.0956 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 2.6228 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 0.9963 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 0.6573 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -0.3486 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.6169 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 -1.2423 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -2.5872 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -0.0394 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 0.7754 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 1.1878 4.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 2.1400 4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5410 0.4526 5.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 2.2273 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8039 0.6300 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4664 1.4840 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3258 -1.3218 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1511 -1.1644 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 -0.8147 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3911 -2.4605 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2928 -1.4843 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0695 -0.4360 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8548 1.0826 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4389 1.2689 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3927 -0.0644 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8475 0.9418 -4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6375 1.9121 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 2.3492 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 3.0633 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 0.8617 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0682 -0.4134 -4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -2.7519 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -3.3786 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -3.5658 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -2.8041 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -2.4794 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.9033 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -2.3344 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 1.9009 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 1.8571 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1556 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -0.8394 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 1.3282 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 1.1344 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 2.2644 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -1.4903 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -1.6343 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0433 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -1.3656 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 1.2320 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 1.0300 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -2.4396 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 -3.0229 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -1.6857 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 -2.4488 -4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 0.2618 -3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7673 0.8135 -3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3052 0.7777 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0795 2.6382 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 3.7875 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.3129 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8175 2.2541 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8714 -0.0281 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2304 1.4828 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9551 0.3105 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3857 -0.7698 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 -2.0193 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 0.2731 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.2254 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 3.1116 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 2.8404 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 3.0959 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 0.0015 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.6563 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 1.5241 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 1.5542 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 0.1631 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -1.2372 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 0.3647 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -1.2866 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -2.8499 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -3.4497 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -2.7761 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 0.6358 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 1.8793 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 0.5987 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 43 56 1 0 56 57 1 0 33 58 1 0 58 59 1 0 58 60 1 0 58 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 25 66 1 0 66 67 1 0 67 2 1 0 66 6 1 0 19 10 1 0 64 23 1 0 64 28 1 0 61 29 1 0 56 35 1 0 54 45 1 0 1 68 1 0 1 69 1 0 1 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 10 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 15 83 1 0 16 84 1 0 17 85 1 0 18 86 1 0 19 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 24 93 1 0 24 94 1 0 24 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 30100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 35108 1 0 37109 1 0 40110 1 0 41111 1 0 42112 1 0 43113 1 0 45114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 50119 1 0 51120 1 0 52121 1 0 53122 1 0 54123 1 0 55124 1 0 56125 1 0 57126 1 0 59127 1 0 59128 1 0 59129 1 0 60130 1 0 60131 1 0 60132 1 0 61133 1 0 62134 1 0 62135 1 0 63136 1 0 63137 1 0 65138 1 0 65139 1 0 65140 1 0 66141 1 0 67142 1 0 67143 1 0 M END