HMDB0071988 RDKit 3D TG(10:0/21:0/17:0) 155154 0 0 0 0 0 0 0 0999 V2000 3.2112 -3.1868 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -1.7480 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -1.1225 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 0.3080 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.4033 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 1.8336 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 1.8130 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 3.1893 2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 3.1371 3.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 2.4995 3.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 3.1272 2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 3.6008 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 4.0184 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 4.6790 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 4.2261 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 3.0463 -2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 2.6098 -3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 2.1219 -2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 1.6602 -2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 1.0418 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -0.1261 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -1.2081 -1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -0.1903 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -1.3777 0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8984 -1.2703 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -1.0572 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -1.8731 -2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -2.9361 -2.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -1.5408 -4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 -2.5776 -5.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -2.3068 -6.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -0.9722 -6.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -0.7094 -8.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 0.6382 -8.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 0.8358 -10.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.1448 -10.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 2.3605 -10.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -1.9459 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -1.1302 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 -1.6898 3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -2.8562 3.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -0.9886 4.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.8372 5.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.1502 6.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -1.7952 7.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -1.9859 6.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -2.7542 5.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.9368 5.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.6230 5.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -1.9533 5.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -0.7673 5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 -1.3329 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8569 -0.2935 4.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8384 0.7631 3.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9028 0.4827 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 -0.2835 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9741 -0.4351 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -3.2084 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -3.7105 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -3.7346 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.2242 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -1.7356 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -1.7434 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -1.0692 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 0.7660 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 0.8561 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -0.1723 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -0.0839 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 2.3076 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 2.3917 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.2910 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.2149 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 3.9259 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 3.5014 3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 2.7007 4.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 4.1991 4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.4316 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 2.3421 4.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.9820 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 2.4164 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 4.5799 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 2.8390 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 3.0887 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 4.6561 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 5.7093 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 5.1077 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 5.1269 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 4.3064 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.1263 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 3.0807 -3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 1.7475 -4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 3.3718 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 1.3137 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 2.9396 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 2.5304 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 0.8916 -3.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8176 0.7907 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 1.7670 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 -2.1750 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -0.4389 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -2.1995 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.5235 -4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -1.5498 -4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -3.5647 -4.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 -2.6885 -5.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -3.1038 -7.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -2.3049 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -0.9276 -6.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -0.1926 -6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -0.7276 -8.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -1.5177 -9.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 0.6698 -8.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 1.4278 -8.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 0.8633 -10.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -0.0352 -10.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 2.1278 -11.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 3.0042 -10.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 1.8138 -10.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 2.1625 -11.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 3.4501 -10.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -2.8950 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -2.2115 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -0.0090 4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -0.8021 5.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -2.1564 4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -2.7599 5.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -0.0916 6.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -0.9026 7.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -2.8196 7.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -1.2267 8.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -2.3736 7.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -0.9177 6.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -3.7567 5.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -2.1618 4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -3.5800 4.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -3.5267 6.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -1.1215 4.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.9118 6.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 -2.5862 6.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -2.5253 4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -0.1083 4.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 -0.1373 5.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0283 -1.8678 5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 -2.1290 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8569 -0.8419 4.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 0.1376 5.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 1.4396 4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7032 1.4791 4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9815 1.4664 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -0.0071 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 -1.3133 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 0.2889 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3561 0.5345 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 -1.2657 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 -0.6747 -0.1755 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 38 1 0 38 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 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END