HMDB0094620 RDKit 3D DG(a-25:0/i-19:0/0:0) 144143 0 0 0 0 0 0 0 0999 V2000 18.8610 1.1483 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9261 1.4238 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3902 0.1348 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5482 -0.7092 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4888 0.4565 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9241 -0.7781 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0930 -1.6181 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 -0.8565 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0320 -0.3095 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4764 -1.4033 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5152 -1.0400 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1371 -0.6461 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6497 0.3721 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5529 -0.0150 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 -1.1166 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -0.7080 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 0.4947 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 1.1231 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 0.4759 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.7137 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 -0.7327 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 0.1886 -2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 0.4205 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.9145 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 1.1904 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 2.3925 -1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 0.1457 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 0.4376 -2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 1.0304 -1.0071 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5973 -0.1211 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 -1.1213 -0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 1.4090 -1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.6746 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 3.4034 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5253 3.2562 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4557 2.4303 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8355 1.1049 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4892 1.2565 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6892 2.1368 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2787 2.2444 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7717 0.9031 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3574 0.9799 3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8863 -0.3522 3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0039 -0.8517 2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1000 0.1532 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3286 -0.2196 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9282 -0.3684 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9199 -0.6753 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6961 -1.9121 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6074 -2.2772 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3014 -3.6230 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6902 -1.3131 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8982 1.4248 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5637 1.8108 3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7381 0.0835 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4887 2.0040 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0800 2.0690 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9159 -0.4510 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1974 -1.7639 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7452 -0.3621 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4560 -0.6169 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1230 0.9560 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7433 1.1953 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3675 -0.5165 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8236 -1.3526 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7386 -2.5112 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7375 -2.0279 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2637 -0.0612 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3638 -1.5780 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.4564 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7009 0.3084 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9815 -2.1783 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 -1.9812 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9966 -0.2117 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5257 -1.9307 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 -1.5951 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 -0.3736 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 0.8960 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4061 1.2261 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3839 0.8553 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4886 -0.4767 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8113 -2.0564 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 -1.2883 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.6227 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.5702 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 0.2852 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 1.3329 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 2.0832 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.6151 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 0.2529 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 1.2378 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -1.0350 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -1.6112 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -1.7925 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -0.8374 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 0.0086 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 1.2347 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 1.2078 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.4515 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 1.8752 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 0.2298 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.1575 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.4994 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 1.8083 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -0.4329 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.2669 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.8853 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 3.6312 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 4.1879 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3628 3.0358 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9559 2.2379 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 0.5726 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9546 0.4497 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7891 0.2272 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7259 1.5862 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4977 3.1349 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4933 1.6889 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1040 2.9892 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4799 2.6157 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9950 0.1435 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5538 0.5936 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5289 1.2515 3.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0773 1.7954 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0647 -1.0957 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3222 -0.2776 4.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3261 -1.8587 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5574 -1.0246 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7483 1.1218 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3926 0.2946 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0100 0.6628 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8126 -1.0446 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1227 -1.1753 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4324 0.6127 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5876 0.2455 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3145 -0.6756 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3090 -1.9710 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9485 -2.7681 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0330 -2.5388 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5304 -4.3790 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9593 -3.9370 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9137 -3.4743 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3897 -0.5212 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5033 -1.8932 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1635 -0.8975 -0.0589 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 30 31 1 0 29 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 1 30105 1 0 30106 1 0 31107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 52144 1 0 M END