HMDB0096091 RDKit 3D TG(i-12:0/i-20:0/a-17:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 1.5686 8.2219 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 6.7238 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 6.5505 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 7.3476 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 5.1103 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 4.1845 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 2.7300 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 1.9502 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 0.4926 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 0.2271 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -1.2921 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -1.4368 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -2.7683 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -3.7460 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -3.3839 2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -2.4622 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -3.0963 3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -4.1246 2.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -2.5038 4.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -3.0193 4.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -3.0893 3.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8563 -3.9233 3.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 -5.1210 4.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -5.5727 5.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 -4.7045 6.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.9730 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -7.8300 5.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -8.0046 3.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -8.8239 2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -9.2810 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -8.3999 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -7.8483 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -6.9436 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -6.4353 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -5.6376 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -5.5723 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -1.8916 2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -1.6233 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -2.4589 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -0.3403 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.2954 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.9894 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 1.1037 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 1.1978 -3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 2.4994 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 2.6216 -3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 3.9222 -3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 3.9817 -4.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 5.2582 -4.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 5.2359 -5.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 6.4723 -5.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 6.7502 -4.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 5.6700 -3.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 6.1542 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 5.2558 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 4.8659 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 4.0935 -3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 4.0013 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 8.7245 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 8.6187 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 8.4381 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 6.1623 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 6.3531 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 6.9946 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 7.0635 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 7.1437 3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 8.4377 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 4.8518 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 5.1109 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 4.2758 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 4.5375 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 2.6793 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 2.3522 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 2.1403 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 2.4110 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.0279 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -0.0067 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.7220 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 0.6596 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -1.6810 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -1.7966 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -0.7584 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -0.9691 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -2.6142 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -3.2957 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 -4.6407 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 -4.2218 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -2.9859 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -4.3376 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.2980 4.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -1.5362 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -2.5377 5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -4.0985 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -3.6847 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -3.2503 4.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -3.9693 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -7.0865 7.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -7.4405 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -8.8603 5.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -7.4262 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -6.9582 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -8.3698 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -8.3849 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -9.7781 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -9.9369 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -10.1258 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -7.6076 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -9.0389 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -7.2996 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 -8.7248 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -7.5754 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -6.1503 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -7.3155 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -5.7260 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -6.0136 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -4.5911 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -5.5833 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -4.5050 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.9667 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 0.5403 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -0.2614 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -0.4282 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -1.1305 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 0.9552 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 1.8840 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 0.3357 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 2.0784 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 1.2478 -4.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 0.3449 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 2.7314 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 3.3219 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 1.7702 -3.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 2.5941 -4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 4.7825 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 3.9854 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 3.1490 -4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 3.8312 -5.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 6.1098 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 5.4723 -3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 5.2380 -6.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 4.3031 -5.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 6.4217 -6.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 7.3148 -5.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2301 7.7129 -4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 6.8142 -3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 5.6096 -4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 4.7573 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 7.1323 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 6.4205 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 4.3445 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 5.8093 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0368 5.7860 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0797 3.2487 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 4.6870 -4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3565 3.5537 -3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1140 3.5774 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4818 4.5787 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5924 3.1566 -0.9839 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 2 0 17 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 2 0 24 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 34 36 1 0 21 37 1 0 37 38 1 0 38 39 2 0 38 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 20 92 1 0 20 93 1 0 21 94 1 6 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END