HMDB0298389 RDKit 3D DG(TXB2/0:0/i-12:0) 106106 0 0 0 0 0 0 0 0999 V2000 -13.3345 -1.8554 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7767 -0.6261 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1856 -0.5244 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8250 -0.1820 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5724 -0.7331 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0972 -0.2449 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8826 -0.4178 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7409 -0.8541 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7375 -0.1001 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 -0.6306 -0.9902 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1647 -0.8443 -2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.2262 -3.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 0.0063 -4.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 1.5607 -2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 1.6354 -1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2723 2.2425 -1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 0.3594 -0.4872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9379 -0.1621 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -1.4250 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -1.5589 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -0.4950 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 -0.8819 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -1.1403 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -1.5282 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -1.7958 -1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.6056 0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.9742 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -1.9162 1.9726 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4183 -2.2668 2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -0.4351 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 0.2567 1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.6411 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 2.2115 2.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.4049 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 2.6555 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 1.3211 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0200 1.6291 2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9480 2.3694 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 1.5900 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8754 0.2717 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1856 -0.5564 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1347 0.1419 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4581 0.4586 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3929 -0.8020 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1896 -2.5915 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1567 -1.6619 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4752 -2.3692 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4873 0.2722 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8962 -0.5585 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4543 -1.4957 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9161 0.1951 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8093 -0.2253 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7789 0.9890 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6384 -1.8878 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7893 -0.5862 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9173 0.8843 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5789 -1.1537 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6099 -1.9246 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9064 0.9704 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 -1.5920 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 0.1493 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 0.6305 -5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 2.1191 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 2.1921 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 2.3331 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 2.5800 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 0.5374 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 0.6031 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -0.4403 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -2.3256 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -2.5479 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.5111 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -0.4773 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 -0.0528 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -1.7792 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -0.1643 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.8542 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -2.9741 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -1.2654 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -2.4976 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -2.4123 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -0.3474 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -0.1313 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 3.3707 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 1.7979 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6187 3.1547 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 3.2460 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0926 0.7997 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 0.6349 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4995 0.7510 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 2.3356 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 2.4951 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5581 3.3521 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 1.4830 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 2.2042 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -0.3103 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7416 0.4431 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 -0.7242 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5677 -1.5436 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7209 1.0616 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4993 1.4872 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7804 -0.3011 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2348 0.4226 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4404 -1.1168 -3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8351 -1.7238 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1319 -0.3959 -3.8215 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 17 10 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 1 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 1 12 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 1 16 66 1 0 17 67 1 1 18 68 1 0 18 69 1 0 19 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 27 78 1 0 27 79 1 0 28 80 1 1 29 81 1 0 30 82 1 0 30 83 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 43101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 M END