HMDB0295476 RDKit 3D DG(TXB2/16:0/0:0) 118118 0 0 0 0 0 0 0 0999 V2000 17.0958 0.7637 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1882 0.2243 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8720 -0.3177 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0703 -0.8183 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7340 -1.4027 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7756 -0.4766 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4515 0.7423 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8832 0.5329 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 -0.2118 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 0.2853 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9404 1.6320 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 1.8788 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 1.1187 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 1.0534 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.4569 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.5133 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 0.9520 1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.0763 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 0.1506 -0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6334 1.2203 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 2.4103 -0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -1.1230 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.9878 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -0.8054 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -0.7663 1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -0.6527 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -0.5667 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -0.4481 3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 -1.5688 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4409 -1.5487 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1342 -0.3575 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6636 -0.3093 0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7083 -0.4405 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6258 0.3943 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -1.8738 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 -2.7381 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 -4.0762 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3891 -2.5248 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8219 -1.2714 0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7622 -0.6817 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0542 -0.5838 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 0.0266 -1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9681 -0.8536 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4152 1.3930 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1994 1.3556 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5149 0.6823 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6090 1.3296 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4510 1.5515 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1695 0.1266 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0960 0.9122 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7850 1.7997 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7208 -0.6082 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0319 1.0034 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3677 0.5667 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1487 -1.1040 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6373 -1.6005 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8589 0.0351 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9482 -2.2741 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3227 -1.8015 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3136 -0.1083 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8844 -0.9907 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 1.4055 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4130 1.3243 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6779 -0.0027 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8757 1.5509 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8504 -1.2925 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 -0.3105 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 -0.4379 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6123 0.3255 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 1.9783 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7889 2.3456 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 1.8960 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3887 2.9899 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 0.0476 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 1.5188 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 0.5442 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 2.1286 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -0.6378 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 0.9164 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 0.5290 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 0.9443 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.2248 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 2.8442 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.9997 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -1.3382 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 0.3173 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -1.4787 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 0.3660 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.4493 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -0.3892 4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 0.5512 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 -2.5717 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 -2.5157 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 0.5945 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0487 -0.2391 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 0.7172 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2868 -0.1410 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 1.1927 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 -2.2539 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 -1.8884 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9811 -2.6301 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -4.2448 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4119 -1.3199 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3972 -0.3049 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4769 -0.9336 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3602 0.1938 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6280 -1.7628 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4559 1.9443 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8531 1.9160 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4069 2.4486 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5670 1.0260 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4393 -0.4201 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8635 0.6885 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8046 2.3228 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5463 0.7177 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4833 1.5116 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0648 2.5875 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8629 0.7676 -2.2255 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 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 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 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 39 32 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 19 80 1 1 20 81 1 0 20 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 6 33 97 1 6 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 37102 1 0 39103 1 1 40104 1 0 41105 1 0 42106 1 6 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 48118 1 0 M END