HMDB0300254 RDKit 3D DG(i-21:0/TXB2/0:0) 133133 0 0 0 0 0 0 0 0999 V2000 -13.0185 1.8020 3.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2954 1.0670 3.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9491 0.4951 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1675 -0.5265 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8173 -1.7320 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0924 -2.8102 2.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8370 -3.8720 2.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7838 -2.4124 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6564 -2.0229 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4356 -1.6062 -0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7405 -0.7832 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4287 0.3690 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7891 0.1598 -1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9158 1.1098 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1825 0.2938 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1866 1.1024 1.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4242 -0.8915 0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4007 -0.2595 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -1.2318 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 -1.4223 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 -0.6447 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.4427 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -2.4367 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -1.8175 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -2.5557 -2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -0.4904 -1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 0.1769 -2.7072 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7285 0.7691 -3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 1.6867 -3.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 1.2208 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.8145 -1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 0.0874 -1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -0.1962 -3.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -0.3559 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 0.9635 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.6478 -2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 0.9503 -2.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 0.7663 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 2.1201 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 2.1055 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4794 1.5719 -2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9296 1.6797 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8796 1.2037 -3.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3045 1.3187 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0405 0.6454 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6250 0.9795 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5966 0.2806 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0702 0.6716 2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9139 0.1014 3.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9033 -1.4189 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7727 -1.9355 4.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8190 -3.4391 4.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 -1.2953 3.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1942 1.2056 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7212 2.2679 4.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1638 2.6814 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0194 1.8099 4.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1574 0.3187 4.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9113 0.0355 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2339 1.3052 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2331 -0.0378 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7669 -0.8486 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7354 -2.1794 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2019 -1.4268 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7608 -3.2129 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0030 -3.7420 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9105 -2.4381 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5911 -2.0135 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9936 -2.5325 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2704 1.0604 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2988 0.6704 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8060 1.5645 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3206 2.0146 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8256 -0.0667 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 1.1147 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9780 -1.4506 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0315 0.3542 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7965 0.4861 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3145 -1.9094 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 -2.2183 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 0.1434 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 -0.0705 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -0.7753 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -1.9568 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -2.9253 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -3.2172 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 -0.6129 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 1.3014 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -0.0428 -4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 2.6064 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 1.8815 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 1.9433 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -0.7633 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -1.0508 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.8258 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 1.5906 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 1.8837 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 2.6716 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 1.5823 -3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 -0.0225 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 0.2761 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 0.1086 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 2.5038 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 2.8612 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 3.1478 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 1.5355 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3697 0.4821 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 2.1960 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0568 2.7388 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 1.0348 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6595 1.8440 -3.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5654 0.1661 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4797 2.4629 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8977 1.2267 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1608 0.7002 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8580 -0.4811 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 0.4869 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6783 2.0462 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5864 0.7013 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4865 -0.7947 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0145 0.3362 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0635 1.7939 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4426 0.3301 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9385 0.5050 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8994 -1.8319 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4156 -1.7142 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2711 -1.6033 5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8491 -3.8400 4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5853 -3.7982 4.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1090 -3.7216 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1536 -0.3143 4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3605 -1.0989 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8734 -1.9590 4.4282 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 27 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 17 10 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 6 7 66 1 0 8 67 1 0 9 68 1 0 10 69 1 6 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 1 16 75 1 0 17 76 1 1 18 77 1 0 18 78 1 0 19 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 27 87 1 6 28 88 1 0 28 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 51127 1 0 52128 1 0 52129 1 0 52130 1 0 53131 1 0 53132 1 0 53133 1 0 M END