HMDB0094420 RDKit 3D DG(i-22:0/0:0/12:0) 114113 0 0 0 0 0 0 0 0999 V2000 -15.2868 0.4402 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1518 -0.8334 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3670 -1.8978 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9885 -1.7195 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9512 -1.3704 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0637 -0.0482 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9708 0.1742 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6024 0.1034 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3717 1.0992 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0290 1.0834 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 1.4616 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 0.6718 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 1.2282 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 -0.6425 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -1.3756 -2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -0.8883 -3.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9749 -1.8218 -4.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -0.8786 -2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -0.1349 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -0.0429 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -0.8732 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 1.0321 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 0.5956 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 1.5549 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 1.1278 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.2054 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -0.7142 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.2146 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 -0.3021 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -0.4818 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 0.7236 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 1.8561 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3589 1.4924 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 1.0078 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3533 0.6429 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 1.8456 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5810 1.6944 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1895 0.7337 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9768 -0.6955 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7722 -1.4651 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5930 -2.9378 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2174 -1.0524 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3084 0.5692 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0606 0.4098 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3486 1.2722 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0044 -0.6404 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2437 -1.2540 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9895 -2.3142 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3767 -2.7753 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9132 -0.9698 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6849 -2.7061 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9524 -1.4634 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8331 -2.1932 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9528 0.7301 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0525 0.2124 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9832 -0.6543 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0838 1.1484 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 0.0845 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4950 -0.9165 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5589 2.1139 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1348 0.9214 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0717 1.7433 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 0.0500 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 2.5648 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 1.5133 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 -2.4667 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 -1.4286 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 0.1168 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -2.6995 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.6096 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -1.9911 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 0.9569 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 2.0227 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -0.4433 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.5647 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.4541 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 2.6107 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 1.9081 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 1.0372 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.9792 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -0.2719 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -1.6950 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -0.9527 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 0.2470 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 1.2503 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -1.2955 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 0.3587 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 -1.2571 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 -0.9054 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 1.1275 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 0.3994 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 2.6477 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6242 2.3189 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8658 2.4737 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 0.7849 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3274 0.0629 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7098 1.7306 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6565 0.1527 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 -0.0297 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8234 2.7193 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8164 2.1585 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9840 2.7469 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9630 1.5392 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3259 0.8990 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8940 0.9235 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9831 -1.0748 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3979 -0.9547 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3861 -1.1823 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2784 -3.3087 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5222 -3.1018 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 -3.4542 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4476 -0.2491 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8271 -1.9505 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4592 -0.7586 -0.1581 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 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 33 34 1 0 34 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 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 15 66 1 0 15 67 1 0 16 68 1 6 17 69 1 0 18 70 1 0 18 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END