HMDB0061582 RDKit 3D PS(DiMe(9,3)/DiMe(9,3)) 126127 0 0 0 0 0 0 0 0999 V2000 -10.9660 6.0682 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5891 6.0351 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0022 4.8858 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2752 3.5890 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4120 2.8973 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9415 1.7990 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3124 0.7316 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0191 -0.4648 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4373 -1.6027 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1678 -1.3045 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 -0.9205 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -0.6061 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -1.7756 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 -1.5837 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -1.3033 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -0.4338 -2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -1.9041 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -1.6288 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -1.9881 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -3.4071 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -4.3314 -0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -5.9262 -1.3373 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1719 -6.6768 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -5.9123 -2.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -6.6920 -1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -7.0852 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -7.7492 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -8.9374 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -8.0464 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -7.1800 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -9.3494 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -1.7307 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.8484 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -0.2481 -2.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -0.5490 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 0.5027 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 0.8917 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.2746 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 -0.0562 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 0.3787 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 1.6292 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 2.9482 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6041 3.2176 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 3.8461 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4477 3.9588 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4738 4.5918 2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2749 3.4652 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3168 4.0828 3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 3.3912 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0804 3.2782 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5589 2.9128 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4088 2.2454 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2785 1.7939 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2883 0.7731 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4842 2.9338 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7829 3.3446 2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4314 6.8589 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8692 6.2047 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1974 5.1026 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6680 5.9496 1.2714 H 0 0 0 0 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1 0 14 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 24 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 31 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 48112 1 0 48113 1 0 48114 1 0 50115 1 0 50116 1 0 50117 1 0 52118 1 0 52119 1 0 52120 1 0 54121 1 0 54122 1 0 54123 1 0 56124 1 0 56125 1 0 56126 1 0 M END