HMDB0061600 RDKit 3D PS(MonoMe(11,3)/DiMe(9,3)) 129130 0 0 0 0 0 0 0 0999 V2000 -13.6886 -2.3380 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8453 -1.1384 3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6307 -1.0297 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9639 -0.8369 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2444 -0.7195 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1194 -0.5553 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2328 -0.3867 -1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7808 -0.5871 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2337 -0.4434 -2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3004 0.9731 -2.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5284 1.9598 -2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 1.6623 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 2.6747 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8151 2.4135 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 1.0673 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 0.7663 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 1.7468 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 1.4789 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.1800 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -0.5715 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -0.2612 0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.4889 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -1.4954 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -1.5155 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -1.6325 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -1.6431 -1.9657 P 0 0 0 0 0 5 0 0 0 0 0 0 4.5093 -1.5504 -2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -3.0148 -2.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -0.2656 -2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 0.6825 -2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 1.9209 -3.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 2.5383 -2.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 1.5427 -4.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.9796 -5.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.8078 -4.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 -0.4145 1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -0.5130 3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -1.6757 3.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 0.6331 3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 1.4606 3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 0.9324 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 -0.1577 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 -0.4944 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 -0.9475 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 -1.2897 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 -0.0746 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6013 -0.3477 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 -0.5533 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3718 -0.7689 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1472 -1.0272 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8675 0.1734 -2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8684 0.7857 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7637 -0.6912 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1256 -0.8728 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6484 -0.4231 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5812 -0.2495 3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1195 -0.7543 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7613 -2.1419 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3729 -2.7765 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5203 -3.1840 3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -1.2526 4.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4437 -0.1850 3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9001 -0.2985 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1040 -2.0278 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1891 -0.7335 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1273 -0.9925 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4034 0.6998 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2002 -0.7287 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1727 -0.7631 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7957 -1.0726 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8368 0.9718 -3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3334 1.3384 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9026 2.0083 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6873 2.9624 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6895 1.7084 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9428 0.6558 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6797 2.6670 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 3.7034 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 2.5185 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 3.2654 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9954 0.9669 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9609 0.3095 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 0.7452 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 -0.2559 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 2.8096 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 1.6819 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 2.2831 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 1.5565 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -1.6415 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -2.2986 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.4308 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -0.5410 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -2.3189 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -2.8803 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.9038 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 0.2614 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 2.6300 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 1.8948 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 3.4624 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 2.7573 -4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.2355 4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 0.3210 4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 1.9947 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 2.3492 3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 0.7274 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 1.8154 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -1.0650 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 0.1994 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 0.4754 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -1.2460 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 -1.8603 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -0.1518 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1002 -1.4912 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -2.1680 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 0.7956 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 0.2236 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9199 -1.8119 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4783 -1.4749 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1134 0.9782 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3480 -0.0824 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3830 1.5987 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3371 1.2891 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5857 0.0716 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7674 -1.4825 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6204 0.0943 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9970 -1.4167 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3455 -1.1901 3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7529 0.4620 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5521 0.1207 3.6239 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 2 0 5 6 1 0 6 7 1 0 6 8 2 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 2 0 19 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 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 2 0 37 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 49 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 8 57 1 0 57 4 1 0 55 47 2 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 5 65 1 0 7 66 1 0 7 67 1 0 7 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 28 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 35100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 52123 1 0 54124 1 0 54125 1 0 54126 1 0 56127 1 0 56128 1 0 56129 1 0 M END