HMDB0070076 RDKit 3D TG(i-24:0/a-15:0/i-18:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 -4.1569 0.3865 8.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -0.7873 7.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -1.0005 7.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.2885 7.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -2.0568 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.3722 7.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -4.3368 6.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -4.5480 6.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -5.4940 5.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -6.8136 5.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -7.9079 4.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -7.6706 3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -6.7603 2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -6.4944 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -5.7937 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -6.3962 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -4.3945 0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -3.8768 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9119 -2.5738 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -2.4902 2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -2.4254 2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -2.4495 1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -2.3226 3.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.3336 3.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -2.1466 4.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -2.1424 3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -1.0325 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 0.3014 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 1.4130 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.2085 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 1.3025 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 2.6666 2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 3.7966 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 3.9307 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 2.9392 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 3.4265 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 2.5325 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 2.3171 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 1.3461 -3.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 1.0725 -5.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 0.0736 -6.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -0.3701 -7.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 0.6369 -8.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -0.0689 -9.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 1.6509 -8.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -3.4103 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -3.0396 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -2.3706 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -2.0013 -3.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -2.1226 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -1.0085 -2.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.3941 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 0.4972 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 1.7799 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6529 2.8513 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 4.0170 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 4.8000 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 5.6501 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 6.4292 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 7.4307 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 7.0446 -3.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 6.1286 -3.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 5.9500 -5.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 5.0498 -5.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 4.8958 -7.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 5.7124 -5.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 1.2884 7.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 0.6856 8.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 0.1209 8.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -1.6808 7.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.7330 6.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -1.2527 9.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 1.1176 8.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 0.0482 7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 0.5036 6.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -1.6429 6.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -2.1733 7.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -3.1660 6.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 -3.7349 8.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -3.9762 5.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -5.2759 6.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -5.0063 7.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -3.6374 6.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -5.0121 4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -5.4497 5.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -7.1589 6.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -6.6408 5.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -8.7727 4.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -8.3523 5.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -7.2349 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -8.6389 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -5.8741 3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -7.3356 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -5.9523 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -7.5056 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 -4.5690 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -2.2908 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -1.7638 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.3535 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -3.1145 4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -3.3085 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.5709 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -3.0342 5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -1.2701 5.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -1.9451 4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -3.1028 3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 -1.0621 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -1.2416 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 0.5170 4.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 0.4026 4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 1.3622 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 2.3640 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 0.2817 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 2.0554 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 0.6365 3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.9344 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 2.8746 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.5966 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 4.7400 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 3.9097 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 4.9863 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 4.0618 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 2.9672 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.9303 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 3.4886 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 4.4696 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.9247 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.5142 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 3.2153 -3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 1.7464 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.3506 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 1.6989 -4.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 0.7999 -5.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 2.0477 -5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -0.8130 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 0.5800 -6.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -0.9693 -7.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.1503 -7.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.1024 -8.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.2887 -9.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 0.5643 -10.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -1.0266 -9.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 1.3590 -7.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 1.8280 -9.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 2.6276 -7.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -4.2652 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -2.6196 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 -2.1690 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 -3.0829 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -1.0855 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -0.9770 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 1.1274 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.5820 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 0.1591 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -0.3223 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 2.2762 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 1.6510 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 3.1154 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6957 2.4628 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6456 3.6650 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 4.7355 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 4.1920 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 5.5251 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 6.3737 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 4.9859 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 5.6870 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 6.9963 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 8.0952 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 8.1741 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 6.6063 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 7.9943 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 6.5987 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 5.1110 -3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 5.5588 -5.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 6.9843 -5.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 4.0576 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 4.8688 -7.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 3.9758 -7.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 5.8063 -7.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 5.5382 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 5.4289 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 6.8106 -5.6284 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 2 0 15 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 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 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 18 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 18 96 1 1 19 97 1 0 19 98 1 0 23 99 1 0 23100 1 0 24101 1 0 24102 1 0 25103 1 0 25104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 44140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END