HMDB0296838 RDKit 3D DG(PGD1/0:0/22:0) 135135 0 0 0 0 0 0 0 0999 V2000 -16.7506 -1.6224 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3326 -2.1222 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8462 -2.0566 -3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8286 -0.6916 -3.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9565 0.3082 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5020 -0.0841 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6435 0.9562 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9924 1.2371 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8844 0.0798 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5183 -0.5143 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4695 0.4750 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8448 1.0142 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8304 1.9767 2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 1.2783 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 2.2515 3.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1513 3.4116 2.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 3.3044 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 2.8193 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 1.4485 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 0.3460 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -0.9948 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -1.0720 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.3341 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -0.8430 2.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -0.8944 2.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.3262 2.6644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9900 -3.2050 3.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -2.4863 3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.7422 2.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -1.8433 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.6677 0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.9682 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -1.5906 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -0.8924 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 -0.8442 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -0.1613 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2861 -0.8235 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6044 -0.1540 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6452 -0.9047 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1523 -1.1340 2.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8234 -2.1760 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6562 -1.8038 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9559 -2.5090 -1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0696 -0.4458 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1212 0.5175 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9794 1.3027 -2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9775 2.2560 -3.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6906 3.5966 -2.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3978 1.9556 -2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8077 0.6289 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2300 0.2696 -3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5559 0.1686 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0329 -0.1950 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3905 -2.0272 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7535 -0.5259 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1395 -2.0426 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2658 -3.2131 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7231 -1.5313 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8019 -2.4829 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5222 -2.6853 -3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8818 -0.3350 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4952 -0.8142 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0619 1.2887 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3286 0.4380 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3595 -1.0966 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1541 -0.1168 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8194 1.9147 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5732 0.7311 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3360 2.0655 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0282 1.6360 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2815 0.3980 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6050 -0.6998 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5786 -1.3525 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1525 -0.9076 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3798 1.2722 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5428 -0.1369 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8754 1.4444 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9050 0.1869 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1458 2.4526 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6513 2.7586 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6487 0.4786 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 0.8834 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 1.6319 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 2.6641 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 4.0237 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 4.1060 3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 4.3591 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 2.7729 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 3.5117 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 3.0601 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 1.3616 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 1.2772 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 0.4113 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 0.4062 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 -1.1648 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -1.8248 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.1743 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.6386 4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -2.5833 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -3.1067 4.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.5901 3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -2.1498 4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -0.9323 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 0.0390 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -1.5638 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -2.6722 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 0.1763 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -1.2603 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 -0.2691 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 -1.8560 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0806 0.9104 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -0.1723 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1054 -0.9724 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -1.8723 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6267 0.9234 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -0.3245 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8625 -1.0069 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8286 -2.6367 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0100 -2.8908 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 -0.4246 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0318 0.5577 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 1.2242 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9245 2.2355 -4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5193 4.1134 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6553 2.0783 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0211 2.7204 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7081 0.7216 -4.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1580 -0.2063 -2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9583 0.9194 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4076 -0.7512 -3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4119 1.1088 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9744 -0.6168 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1705 -1.1754 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6429 0.5312 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3324 -0.2523 -0.3467 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 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 44 38 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 6 27100 1 0 28101 1 0 28102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 1 39116 1 1 40117 1 0 41118 1 0 41119 1 0 44120 1 6 45121 1 0 46122 1 0 47123 1 6 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 M END