HMDB0093885 RDKit 3D DG(a-17:0/0:0/a-25:0) 138137 0 0 0 0 0 0 0 0999 V2000 1.8065 2.9703 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 4.0175 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 5.4058 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 5.8363 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 5.5396 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 6.8569 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 7.4602 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 6.7836 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 7.6092 2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 7.5196 3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 6.3358 3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 4.9631 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 3.9538 4.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 4.0330 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 3.7278 3.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 2.3816 3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.7365 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 0.3629 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.2978 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.6118 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -2.3814 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.7560 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -3.5635 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -2.9303 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -1.7484 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -1.1249 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -1.3414 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -0.3878 2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.0585 2.6882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6708 1.6425 3.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 1.7887 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.6580 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 1.9131 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.2643 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 1.8301 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 0.4794 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.7165 -3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.4774 -4.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.2790 -3.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -2.3964 -4.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -3.3049 -4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -4.0500 -3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -4.9255 -3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -5.6468 -2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -6.5671 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -5.8472 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 -6.7803 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -7.4907 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -7.7332 -3.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -8.6233 -3.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 2.0400 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 3.2400 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 2.6867 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 4.0336 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 3.7063 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 6.0664 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 5.6578 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 6.8790 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 5.2105 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 4.6932 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 5.3360 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 7.5941 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.9235 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 8.4949 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 7.7120 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 5.8118 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 6.7681 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 8.6959 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 7.3726 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 7.5149 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 8.4732 3.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 6.5142 4.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 6.4232 4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 4.5992 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 4.8033 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 3.0325 4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 4.4537 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 5.0384 5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 3.3523 5.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 4.4482 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 4.0536 3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.6760 3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 2.4659 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 1.4244 3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 2.3209 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 0.4904 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.3003 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 0.3887 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.4057 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -2.2082 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.4215 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -1.8057 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -3.3181 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 -1.8943 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -3.4031 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -3.7751 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -4.5751 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -3.6688 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -2.6832 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -0.4922 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -0.5992 3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 1.3373 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 1.3165 3.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 2.8750 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 1.4767 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 2.2664 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 2.5269 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -0.0254 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.1684 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 1.4361 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 1.2400 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -1.1385 -4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.1150 -5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -1.6739 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -0.6780 -3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -1.8785 -5.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -2.8817 -5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -3.9620 -5.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -2.6500 -4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -3.2902 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -4.6992 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -5.5999 -4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -4.3051 -3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -6.2889 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -4.9712 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -7.0927 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -7.3926 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -5.0574 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -5.3720 -3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -6.1260 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 -7.4448 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -8.5575 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -6.9602 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -7.0862 -4.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -8.3274 -3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -8.5697 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -8.3675 -4.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -9.6624 -4.1140 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 3 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 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 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 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 28100 1 0 28101 1 0 29102 1 1 30103 1 0 31104 1 0 31105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 48131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 M END