HMDB0294482 RDKit 3D DG(TXB2/10:0/0:0) 100100 0 0 0 0 0 0 0 0999 V2000 -9.9295 3.7810 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7280 2.6065 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 2.0531 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2991 1.0110 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6005 -0.2756 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1440 -0.2348 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5847 -1.6557 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8435 -2.2208 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2274 -1.3857 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 -1.3189 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 -0.6330 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9018 -2.0279 -1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 -1.9580 -1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0236 -3.3709 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -3.8943 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -1.4987 -2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -1.4573 -2.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -0.6952 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 0.0621 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -0.6971 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.6534 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -1.6645 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -2.0717 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -1.3178 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 0.0307 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 0.1250 -0.7391 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3988 1.4923 -0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6903 2.4003 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 1.7466 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 0.5713 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 0.7280 3.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -0.6559 1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.9181 0.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8170 -1.3816 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -0.8641 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2163 -1.3013 0.7004 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6055 -1.4086 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1053 -0.2440 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8395 1.0523 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6833 2.1830 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3442 3.4271 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 3.1435 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7813 4.3840 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1700 3.3425 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9731 4.3237 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1776 2.9627 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0890 1.8907 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8060 2.9000 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4754 1.7240 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0001 1.4588 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4209 0.8017 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8336 -0.7006 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1006 -1.0715 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6137 0.4535 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8967 0.0468 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5326 -1.7020 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1560 -2.2460 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9121 -2.4581 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3312 -3.2193 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4145 -1.8570 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6372 -0.3645 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -1.3064 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -4.0657 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -3.3557 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -4.2379 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -0.4946 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -2.2605 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 0.3192 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -1.0759 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -1.3329 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -2.6567 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -2.5016 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -0.7702 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -3.0845 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -1.7373 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.7025 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.4886 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -0.1043 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 1.6804 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 2.6032 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 2.2426 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 2.5333 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.6225 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 1.6131 3.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 -1.8284 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 -2.1581 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -0.0819 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -2.2406 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 -0.9136 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1634 -0.5319 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8072 -0.0985 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7674 1.3084 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.9012 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7339 1.8927 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4428 2.3232 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 3.7004 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 4.2832 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7595 3.0034 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1786 4.0495 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 2.2919 -1.2069 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 33 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 13 62 1 1 14 63 1 0 14 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 20 68 1 0 20 69 1 0 21 70 1 0 21 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 6 27 79 1 1 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 31 84 1 0 33 85 1 6 34 86 1 0 35 87 1 0 36 88 1 1 37 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 40 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 M END