HMDB0032833 RDKit 3D Cassiaside B2 116122 0 0 0 0 0 0 0 0999 V2000 5.8216 3.0694 -3.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 2.5169 -2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 1.9411 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 1.3205 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 0.7238 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 0.1122 1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -0.1283 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.5625 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -0.6661 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -0.5506 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -0.5918 -0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 0.4998 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 0.1162 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -0.5850 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.3707 2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -0.5848 3.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.5280 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 1.6369 1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.9460 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.0867 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -0.1892 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -0.0760 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 -0.2678 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 -0.1141 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7630 0.0105 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8816 0.0852 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3496 1.4450 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0414 1.7267 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3979 3.2053 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2207 4.0070 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3303 0.9479 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3891 1.7917 0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2614 -0.3673 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3164 -1.3943 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1250 -0.6325 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9287 -2.0468 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 -1.8542 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 -2.4251 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -2.3922 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -3.7739 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -1.7917 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -2.2861 -2.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 1.3429 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 2.6960 -0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -2.0661 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -2.1249 1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -2.4565 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -3.7051 1.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -1.3282 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -1.7472 2.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 0.8788 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 0.3191 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 -0.2815 1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 0.3673 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4717 -0.1732 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 -0.7107 2.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8056 -0.0447 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0319 0.5968 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3302 0.8369 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0153 1.0558 -1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 1.0193 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8006 1.5300 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4754 1.4998 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5182 1.9973 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 2.3536 -4.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 3.4468 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 3.8967 -3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 1.3388 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 0.7136 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.1281 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -1.1801 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 0.5235 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 1.2137 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -1.2902 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -1.8206 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -2.2451 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.7670 4.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 0.2899 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 1.4583 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 1.9242 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 0.0151 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 0.1341 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 -0.8174 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 0.9228 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0016 -0.2336 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4854 1.4609 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1415 3.4897 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6979 3.4049 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6126 3.9280 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5590 0.7433 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8484 2.1449 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2280 -0.5105 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5364 -2.2800 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3536 -0.3595 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1672 -2.4217 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -1.9338 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 -2.3526 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -2.5416 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 -4.2195 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -2.0266 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 -1.8578 -3.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 1.1120 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 2.9835 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.7417 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 -3.0209 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -2.2791 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -4.3220 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -1.3112 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -2.7131 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2394 -0.7289 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6009 -0.4560 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1918 1.0388 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9460 -0.0858 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8801 1.6859 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 2.1034 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8237 2.4942 -3.0391 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 1 0 7 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 15 16 1 0 14 17 1 0 17 18 1 0 17 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 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 23 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 19 43 1 0 43 44 1 0 9 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 5 51 2 0 51 52 1 0 52 53 1 0 52 54 2 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 2 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 3 1 0 49 7 1 0 63 51 1 0 43 12 1 0 61 54 1 0 41 21 1 0 35 26 1 0 1 65 1 0 1 66 1 0 1 67 1 0 4 68 1 0 7 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 12 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 21 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 26 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 31 90 1 0 32 91 1 0 33 92 1 0 34 93 1 0 35 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 41100 1 0 42101 1 0 43102 1 0 44103 1 0 45104 1 0 46105 1 0 47106 1 0 48107 1 0 49108 1 0 50109 1 0 53110 1 0 57111 1 0 59112 1 0 59113 1 0 59114 1 0 62115 1 0 64116 1 0 M END