HMDB0068138 RDKit 3D TG(i-22:0/13:0/17:0) 167166 0 0 0 0 0 0 0 0999 V2000 -8.9263 -1.9197 2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9335 -0.8336 2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9485 -0.5610 4.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4825 -0.1101 4.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3446 0.1962 6.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 0.7192 6.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 0.0248 6.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -0.1908 5.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -0.8898 5.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 -1.0970 4.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.9168 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -2.0888 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -2.9050 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 -3.1618 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -3.9533 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -4.1070 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -4.8703 -2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -6.0794 -1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -4.3712 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -5.0790 -2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -4.1120 -3.5696 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5714 -4.9080 -4.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -4.2267 -5.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -3.5447 -6.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -3.5516 -6.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -2.8084 -7.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -1.4891 -6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -0.5268 -6.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -0.1720 -7.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 0.8251 -6.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 1.0801 -7.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 2.0676 -7.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 1.5507 -5.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 2.3836 -5.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.7718 -3.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 1.8827 -3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 1.2463 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 1.3998 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 0.7071 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.8239 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 0.0563 2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.1072 3.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -0.7238 5.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.7607 6.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.6042 6.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.4115 5.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -3.1078 -2.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -1.7895 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.4178 -3.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -0.8054 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 -0.9096 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0663 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 1.5039 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.3344 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 3.8211 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 4.5089 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 5.9985 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 6.4863 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 6.0332 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 6.5130 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 6.0277 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7712 -2.6053 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 -1.5059 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3483 -2.5381 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5807 0.0953 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9353 -1.1525 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1038 -1.4827 4.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6087 0.2689 4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9372 -1.0522 4.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 0.7305 4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1690 0.9479 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6341 -0.7182 6.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3418 0.8939 7.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9356 1.8053 6.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 -0.9414 7.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 0.6606 7.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 0.7851 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.9128 4.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 -1.8830 5.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 -0.3118 6.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -1.4805 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -0.0844 3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -2.9411 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 -1.5430 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -1.0998 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -2.5873 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -2.2672 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -3.8110 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 -3.7553 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -2.1768 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -3.4311 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -4.9450 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -3.1109 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -4.6745 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -5.5506 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -5.9071 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -3.6211 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -5.6028 -4.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -5.6380 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -3.4489 -7.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -2.7311 -8.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -1.6862 -5.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -1.0166 -7.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -0.8765 -5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 0.4365 -5.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -1.0786 -7.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 0.3106 -8.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 0.4203 -5.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 1.7712 -6.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 0.1004 -7.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 1.4071 -8.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 2.1164 -7.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 3.0867 -7.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 0.5168 -5.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.6034 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 3.4027 -5.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 2.4624 -5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 2.2106 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.7006 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 1.3261 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 2.9545 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 0.1612 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.7107 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.0270 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 2.5209 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -0.3938 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 1.0247 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 1.8897 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.3967 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -1.0121 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.4633 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -0.2724 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 1.1698 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.3469 5.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -1.7808 4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -1.3871 7.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.4151 7.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 1.1004 6.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 1.2154 6.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -2.0495 5.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -2.1063 6.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -0.6529 5.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.2113 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -0.8389 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -0.7941 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -1.9310 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -0.0514 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -0.1222 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.7694 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 1.7852 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 2.1428 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 2.0056 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 4.1682 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 4.1140 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 4.2708 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 4.0990 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 6.3661 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 6.4058 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 7.5892 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 6.1638 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 4.9412 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 6.4688 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 7.6097 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 6.0724 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 6.6256 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 4.9577 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 6.0002 1.1599 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 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 2 0 24 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 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 44 46 1 0 21 47 1 0 47 48 1 0 48 49 2 0 48 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 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 20 95 1 0 20 96 1 0 21 97 1 6 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 46142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END