HMDB0294899 RDKit 3D DG(13:0/0:0/TXB2) 109109 0 0 0 0 0 0 0 0999 V2000 14.4443 -0.7077 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4393 0.1349 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9333 1.5250 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0599 2.4353 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7882 2.2695 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1516 1.0517 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 0.7096 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 1.7739 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4486 1.3301 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 0.0009 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 0.0293 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 0.9778 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 0.5216 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 1.2555 1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -0.6623 1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -1.2358 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -1.5695 1.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5800 -0.4936 2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -2.5158 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -2.0411 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.0899 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -0.5671 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 -0.6955 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -1.7758 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.7755 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -2.7852 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -2.5401 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 -1.1924 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4773 -0.8627 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6625 -1.7682 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4915 -3.0321 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1634 -1.7537 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2711 -0.3882 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6530 -0.0876 2.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6573 0.6427 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0445 0.5187 0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0206 0.7879 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0817 1.5718 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0754 1.8559 -1.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3600 2.0628 -2.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9430 0.6440 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9973 0.8164 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9198 1.9718 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6435 1.7899 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4944 0.5633 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9266 -1.5066 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -1.0650 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8850 -0.0112 -3.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4988 0.0970 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2065 -0.4103 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0112 1.5754 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9999 1.9207 -3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4757 3.5076 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0658 2.5710 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7302 2.5077 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1210 3.1546 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7503 0.1555 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9126 1.3280 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8417 0.4749 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5035 -0.2484 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0746 2.6903 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6760 2.0453 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6311 1.1868 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 2.0662 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 -0.8371 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 -0.2357 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 -1.0109 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7153 0.1543 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 2.0197 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 0.9478 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -2.1961 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -0.6505 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -2.1308 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -0.6882 3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -3.3215 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -3.0767 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.2250 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -0.6049 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -1.5691 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -2.7325 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -2.1401 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.7738 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 -3.8529 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 -3.3555 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -0.3682 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.1768 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 -0.8322 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4700 -1.2459 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 -3.0301 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 -2.3830 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1315 -2.3016 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9382 -0.4551 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0252 -0.2932 3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 1.2406 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 0.3432 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1881 2.0092 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6412 2.7641 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4138 1.2719 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3302 0.2964 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2686 -0.1792 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4526 1.0893 -3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5392 -0.1206 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7089 1.9716 -3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4108 2.9340 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9542 1.7968 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3038 2.6738 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3357 0.7185 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9768 0.3208 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9446 -0.3261 -0.5452 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 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 36 29 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 16 71 1 0 16 72 1 0 17 73 1 1 18 74 1 0 19 75 1 0 19 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 6 30 88 1 6 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 34 93 1 0 36 94 1 1 37 95 1 0 38 96 1 0 39 97 1 1 40 98 1 0 41 99 1 0 41100 1 0 42101 1 0 42102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 M END