HMDB0061409 RDKit 3D PC(DiMe(13,5)/DiMe(11,5)) 163164 0 0 0 0 0 0 0 0999 V2000 0.0796 3.0571 8.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 3.2716 8.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 1.9321 8.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 0.9262 9.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -0.3810 9.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.0278 7.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -1.9170 7.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -2.3371 6.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -3.3551 5.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.7073 5.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -1.8557 3.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -2.6324 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -1.7391 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -2.6926 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -1.8916 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.6353 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -3.6309 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -4.8777 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -5.8829 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -6.7018 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -6.0788 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.9027 -4.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -6.8321 -4.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -6.2042 -6.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -5.1135 -5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -5.6219 -4.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -6.2970 -3.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -6.8712 -2.6927 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6074 -7.9612 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -7.5360 -3.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -5.6527 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -5.0209 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -3.9135 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -2.8866 -0.8610 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.2002 -2.4873 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -3.2108 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -1.6878 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -4.4217 -6.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -3.1009 -7.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -2.6490 -6.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -2.3404 -8.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -0.9618 -8.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.1288 -7.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 1.1997 -7.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 2.0555 -5.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.3717 -4.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 2.1519 -3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 3.4463 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 4.1412 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 4.4920 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 5.1370 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 6.3870 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 6.5701 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 7.8726 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 8.5436 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 8.0059 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 6.8430 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 6.4057 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 5.3202 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 4.9681 3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 4.4258 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 2.9496 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -1.6804 5.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -1.7634 4.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -0.8349 6.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 0.0768 6.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 2.1083 7.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 3.9228 7.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 2.9700 9.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 3.9687 7.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 3.6513 9.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 2.1434 8.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.6249 7.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 1.3378 10.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 0.8326 9.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -1.0788 9.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -0.2555 9.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -3.9282 4.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -4.0118 6.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -3.5376 4.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -2.0583 5.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -1.4087 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -1.0357 4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -3.3269 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -3.2804 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -1.2043 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -1.0158 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.1867 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -3.3678 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -1.1313 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -1.1836 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.9932 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -1.8100 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.0580 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -3.6944 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -4.6790 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -5.4152 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -5.4174 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -6.5886 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -7.5217 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -7.3550 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -5.7626 -6.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -7.0139 -6.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -4.3755 -5.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 -6.3908 -5.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -4.8136 -4.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -8.1480 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -4.6237 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 -5.7428 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -4.3555 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -3.5101 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -3.0819 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -1.4095 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 -2.5646 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -4.0523 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 -3.3924 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 -2.2951 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -1.0103 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -1.9653 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.1590 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 -2.8305 -9.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -2.1517 -8.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.1044 -8.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -0.3933 -9.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 0.1038 -6.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -0.6198 -6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 1.0897 -7.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 1.8412 -7.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 2.3524 -5.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 2.9865 -6.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 0.3568 -4.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 1.1381 -4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 2.3095 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.5353 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 4.1026 -4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 3.2352 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 3.6481 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 5.1233 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 3.5799 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 5.2191 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 8.5874 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 7.7844 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 8.8247 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 9.5996 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 8.8320 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 7.6886 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 7.1400 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 5.9737 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 7.1293 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 6.2862 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 5.4217 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 4.3621 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 5.8645 3.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 4.2627 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 2.4483 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 2.6016 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 2.6673 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -1.0501 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -2.7778 3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -1.4839 4.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 1.0227 6.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -0.4687 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.3173 7.5600 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 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 25 38 1 0 38 39 1 0 39 40 2 0 39 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 57 58 1 0 53 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 8 63 2 0 63 64 1 0 63 65 1 0 65 66 1 0 65 6 2 0 61 51 2 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 24102 1 0 24103 1 0 25104 1 0 26105 1 0 26106 1 0 30107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 35112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 37120 1 0 41121 1 0 41122 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 54141 1 0 54142 1 0 55143 1 0 55144 1 0 56145 1 0 56146 1 0 57147 1 0 57148 1 0 58149 1 0 58150 1 0 58151 1 0 60152 1 0 60153 1 0 60154 1 0 62155 1 0 62156 1 0 62157 1 0 64158 1 0 64159 1 0 64160 1 0 66161 1 0 66162 1 0 66163 1 0 M CHG 1 34 1 M END