HMDB0068908 RDKit 3D TG(i-22:0/15:0/12:0) 158157 0 0 0 0 0 0 0 0999 V2000 4.5485 -1.7611 -11.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -0.9322 -10.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 -1.3500 -9.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -0.6175 -8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -0.9306 -7.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -0.2046 -5.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.4549 -5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -1.9458 -4.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -2.2425 -3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 -1.5975 -2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -1.8720 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.6353 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -0.3976 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 0.6522 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 1.3069 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 1.0386 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 2.3187 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 2.8927 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1811 4.3794 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 4.7254 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 5.9780 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 6.9149 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 6.2379 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 5.9449 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 4.5273 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 4.1107 -2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 4.1572 -2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 3.7272 -3.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.3243 -3.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 1.8425 -5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 0.4597 -5.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -0.5393 -4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -1.9230 -4.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 2.6731 2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 1.3164 2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 0.8323 3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 1.5723 4.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.6373 4.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -0.9563 5.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -2.3216 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -2.9968 5.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -3.2626 4.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -3.9978 4.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -4.2308 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -2.9806 2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -2.0326 2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -2.6384 2.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 -1.7139 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -1.2694 4.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3132 -0.3818 5.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0435 0.0974 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 0.9077 6.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 2.2745 6.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 2.4010 4.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 3.8569 4.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 3.9572 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 5.4111 2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 3.1343 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.2698 -12.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -2.7913 -11.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -1.8381 -11.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -1.2572 -9.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 0.1405 -10.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 -2.4490 -9.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -1.3029 -10.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 -0.9828 -7.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 0.4762 -8.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.5922 -7.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -2.0185 -7.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -0.5774 -5.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 0.8898 -6.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -0.1488 -5.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.1647 -4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -2.2565 -4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -2.4612 -5.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -1.8160 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -3.3323 -3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -1.7844 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.4896 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -3.0407 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 -1.5615 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -2.3669 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -2.1558 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 0.1286 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -0.6611 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 0.3904 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 1.4903 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 2.4287 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 4.5154 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 4.9869 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 7.2642 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 5.5560 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 6.6297 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 6.1816 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 3.8413 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 4.4087 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 3.0373 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 4.7230 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 5.1820 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 3.4540 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 3.6895 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 4.4489 -4.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 1.6747 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 2.3274 -4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 1.7838 -5.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 2.5457 -6.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 0.1232 -6.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.5272 -5.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -0.6043 -4.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -0.2702 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -2.6961 -4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -2.1933 -5.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -2.0460 -4.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 3.2632 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 2.9592 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -0.7125 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -1.2694 3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -0.5758 6.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.2780 6.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -2.3641 7.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -2.9876 5.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -4.0061 6.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -2.4841 6.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -4.0192 3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.4410 3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -4.9874 4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -3.4835 4.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -4.8353 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -4.8882 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -3.2840 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -2.5064 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -1.1982 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -1.5781 3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -2.9182 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -3.6055 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -2.2128 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 -0.8074 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -0.7500 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -2.1814 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 0.3076 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1755 -1.1477 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1344 -0.7880 7.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 0.7394 6.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 0.3148 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 0.9980 7.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 2.7235 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 2.9983 6.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8198 2.2717 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 1.7100 4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 4.4766 4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 4.2325 4.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 3.6444 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 5.6567 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 5.4113 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 6.0235 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 2.0819 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 3.1541 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 3.6284 2.2201 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 2 0 15 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 18 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 18 88 1 6 19 89 1 0 19 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END