HMDB0110384 RDKit 3D TG(i-19:0/i-17:0/10:0) 149148 0 0 0 0 0 0 0 0999 V2000 5.4987 -6.0048 9.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -6.5091 8.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -5.6315 9.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -4.2438 8.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -3.2819 8.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -3.6279 8.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.7875 6.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -4.1149 6.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 -4.2948 4.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -4.6033 4.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -4.6656 5.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -4.8293 3.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -5.0909 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -4.1205 1.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3325 -4.6133 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 -3.6566 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -3.8564 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 -4.8904 -2.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1843 -2.7331 -2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -1.5909 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 -0.3437 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8898 0.2776 -2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 1.5621 -3.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 2.6337 -3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 2.9653 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 4.0837 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 4.4584 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 5.5617 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 5.6506 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 5.5668 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 5.8869 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 4.9905 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 3.5874 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 2.6304 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.5364 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 2.9677 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -2.8667 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.8236 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -2.0290 3.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -0.5218 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -0.2412 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1306 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -0.6197 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -1.4602 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -0.9403 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.6949 -3.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -1.7135 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.4648 -3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -1.8500 -5.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -0.4272 -4.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 0.1718 -6.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 1.6159 -6.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 2.3548 -7.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 3.7693 -6.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 1.7626 -8.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -5.4519 10.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 -5.2536 8.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -6.8142 9.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -7.5320 9.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -6.5712 7.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -6.1233 8.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -5.5706 10.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 -3.8516 9.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -4.2850 7.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -2.2935 8.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -3.1029 9.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -2.8451 8.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -4.5731 8.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -4.7104 6.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.9235 6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -3.2570 6.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -4.9946 6.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -3.3998 4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -5.1407 4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -6.1445 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -5.1255 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -4.1525 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -4.8574 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -5.5212 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0923 -2.4779 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -3.0627 -3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.3972 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -1.9681 -3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 0.4208 -3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -0.4757 -4.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7671 -0.4144 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 0.4819 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5960 1.4133 -4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 1.9795 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 3.5785 -3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 2.2935 -3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 2.1045 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 3.4286 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 4.9646 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 3.7444 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 3.5367 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 4.7332 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 6.5456 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 5.8398 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 4.9738 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 6.6815 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 6.2945 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 4.5313 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 6.9661 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 5.8562 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 5.4072 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 5.1142 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 3.2287 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 3.5888 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 1.6304 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 2.4200 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 3.3605 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 1.5949 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 2.3095 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 4.0260 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 2.6973 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -0.4110 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 0.3236 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 0.8031 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.1589 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -1.0456 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -2.1815 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.4083 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 -0.7250 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -2.5233 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -1.4326 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.1402 -3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -1.0217 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -2.7289 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.1835 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -0.7141 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -2.2883 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -3.5140 -3.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -2.5023 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.0095 -5.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.4271 -5.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -0.3873 -4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 0.1587 -4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 -0.3725 -6.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 0.0793 -6.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 1.6611 -5.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 2.1391 -5.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 2.4400 -7.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 4.1001 -6.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 3.7460 -6.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 4.5022 -7.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 1.2063 -7.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 1.0370 -8.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 2.5835 -8.6187 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 34 36 1 0 14 37 1 0 37 38 1 0 38 39 2 0 38 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 52 53 1 0 53 54 1 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 13 75 1 0 13 76 1 0 14 77 1 1 15 78 1 0 15 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 35111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 36116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END