HMDB0066544 RDKit 3D TG(i-21:0/i-22:0/10:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.5916 4.3696 -4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 4.1279 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 3.4983 -3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 3.1800 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 2.2212 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 1.8972 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 0.9262 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 0.6500 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -0.2963 3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 0.0911 3.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -0.8182 4.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 1.4006 4.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 1.5647 4.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 2.9525 5.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9522 3.7449 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 4.0028 5.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 4.6705 5.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 5.0122 7.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 4.9949 5.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.7782 5.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 4.0098 4.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 2.6380 4.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 2.8288 4.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 1.5274 4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 0.6027 3.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -0.7357 3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -1.5654 2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -0.9667 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 -1.8707 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -1.3797 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -0.0103 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 0.5673 -3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 0.6292 -3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 1.2346 -4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 2.6577 -4.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 3.5014 -3.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 3.5431 -4.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 4.9126 -4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 3.6090 3.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 4.0380 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 3.8123 4.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 4.7203 2.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 4.8801 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 3.5891 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 2.6533 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 1.4194 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 0.3498 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -0.8077 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -1.9716 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 -3.1258 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -3.6024 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 -4.0735 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -5.2595 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -6.4900 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -6.9372 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -8.1538 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -7.9489 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -9.1978 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -9.0043 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -7.9253 -2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -8.1215 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -7.9097 -4.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 5.4461 -4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 3.9541 -5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 3.8301 -4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 3.4731 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 5.1221 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 4.2522 -3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 2.6110 -4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 2.7928 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 4.1633 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 2.6776 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 1.3023 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 2.8471 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.4391 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 1.4838 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 0.0550 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.3232 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 1.6089 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -1.2602 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -0.5648 3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 1.0130 5.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 1.0061 4.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 2.8618 5.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 3.2119 6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 4.6815 6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 5.7729 6.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 5.4608 4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 2.9901 4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 3.3764 6.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 4.4371 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 4.6791 5.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 2.2397 5.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.9591 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 3.5815 5.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 3.2710 3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 1.0408 5.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7521 1.7148 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 1.1243 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 0.3536 3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 -0.6419 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -1.2763 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -1.7408 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 -2.5626 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 -1.0012 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 0.0581 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -1.8894 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -2.9058 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -2.0597 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -1.4573 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 0.6965 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -0.0283 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 1.5507 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.1452 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 1.1660 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -0.4214 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 1.1828 -5.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 0.6494 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 2.7135 -4.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 3.0895 -5.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 3.1288 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 4.0571 -5.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 2.5361 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4227 4.1425 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 5.6215 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 5.2109 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 5.0173 -4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 4.2837 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 5.7672 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 5.3851 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 5.5136 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 3.0994 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 3.9011 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 3.0900 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 2.4392 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.9757 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.7016 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5965 0.7472 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 0.0354 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -0.5050 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -1.1999 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -2.2330 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -1.6280 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.7691 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 -3.9574 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -2.8613 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -4.4811 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 -4.3740 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 -3.2848 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7338 -5.0453 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 -5.5779 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -7.3318 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -6.2477 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -7.2404 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 -6.1597 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -9.0342 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -8.5104 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -7.1465 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -7.6285 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -9.4891 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -10.0259 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -8.7418 -3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -9.9520 -3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -6.9281 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -7.1433 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -8.9033 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -8.2847 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -8.6601 -4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -6.8955 -4.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -8.2193 -4.9663 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 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 14 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 13 82 1 0 13 83 1 0 14 84 1 1 15 85 1 0 15 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 37122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 38127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END