HMDB0115790 RDKit 3D PA(i-12:0/i-21:0) 116115 0 0 0 0 0 0 0 0999 V2000 11.7930 -2.6419 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7492 -2.7503 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0432 -4.2263 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9005 -1.9257 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9339 -1.9707 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -1.4194 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4378 0.0154 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 0.5754 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9350 -0.1559 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 0.4078 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 1.8494 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 2.1236 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 1.4253 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.7824 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 1.0848 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.3849 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.2185 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.2085 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 0.0622 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -0.1643 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 1.1718 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 2.2240 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 1.3914 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.7110 -0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5743 3.1016 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 2.3954 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 1.0675 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 0.2987 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3852 0.5596 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2566 1.6746 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6670 1.3651 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5028 0.8457 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8961 0.6418 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8869 0.0912 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0013 -1.2980 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8940 -2.1316 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9322 -2.6322 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8624 -3.4421 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6852 -3.7111 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 2.7236 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 3.9914 -2.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 4.0756 -3.9828 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8872 4.1465 -4.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 2.7561 -4.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 5.5297 -4.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2811 -1.7100 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8599 -2.5151 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3915 -3.5430 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7867 -2.4560 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1412 -4.3782 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6729 -4.5284 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 -4.8299 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8715 -0.9165 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8364 -2.4157 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9888 -3.0410 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8421 -1.4751 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 -2.0708 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8176 -1.4540 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2687 0.6819 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3271 0.0728 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 0.6268 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0266 1.6459 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7803 -0.1469 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9903 -1.2264 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -0.2503 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 0.3094 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 2.4482 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 2.1899 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 3.2180 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 1.8169 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 1.7529 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 0.3280 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 1.5591 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 2.8725 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 1.3371 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 1.5834 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -0.6315 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 -0.7941 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -0.9815 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -2.3180 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.9431 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.6652 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 0.4934 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.8434 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 -0.4802 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -0.9324 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 3.4391 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 3.1611 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 4.1808 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2925 -0.1943 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 0.0019 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1847 2.4786 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8253 2.1930 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1563 2.3191 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7907 0.6745 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6028 1.6993 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1447 -0.0040 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2484 1.5671 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7613 -0.0928 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9281 0.3720 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9464 0.7761 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4728 -1.8940 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8954 -1.4266 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2807 -1.5651 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2962 -3.0387 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5340 -1.9038 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3371 -4.0913 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3902 -4.0130 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -2.7040 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0272 -3.1935 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5725 -4.0548 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0084 -4.5201 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 1.9134 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 2.5194 -2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 1.9619 -4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 5.5551 -5.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 37 38 1 0 37 39 1 0 24 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 24 87 1 6 25 88 1 0 25 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 38107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 44115 1 0 45116 1 0 M END