HMDB0284786 RDKit 3D PE(DiMe(11,5)/PGJ2) 138139 0 0 0 0 0 0 0 0999 V2000 13.0697 -3.9302 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1963 -3.0042 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7262 -1.5588 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1437 -1.0476 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6773 0.3671 -2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6207 0.6239 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3191 0.6534 -1.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6596 0.9105 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 1.0164 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 2.4036 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 3.3455 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 3.0220 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 3.1201 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 2.7536 3.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 1.3581 3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.2483 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 0.1789 2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 1.2422 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.9068 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 1.8280 1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -0.2931 2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.6507 2.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -0.9757 1.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2473 -0.1087 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -0.1361 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 0.8322 -1.4305 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2164 1.6354 -1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.9067 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -0.1922 -2.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -0.2528 -3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -1.1327 -4.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -2.4865 -4.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -1.0705 2.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -2.2238 2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -3.2640 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -2.1727 3.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 -2.3494 2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2856 -1.3331 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -1.3709 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -1.5276 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3557 -1.6925 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6019 -1.5058 -0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8525 -0.1374 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5427 0.5163 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 -0.3855 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9407 -0.1238 -3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7999 -1.7286 -1.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9783 -1.8794 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0438 -1.1081 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1954 -1.3284 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9822 -0.5616 1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5238 -1.0907 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7823 0.2769 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7111 1.3577 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0037 2.7092 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9593 2.9294 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5703 1.0487 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4043 1.2953 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8329 0.8673 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1087 0.9814 0.4557 C 0 0 0 0 0 0 0 0 0 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0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 8 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 59 6 2 0 47 42 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 0 22 93 1 0 23 94 1 6 24 95 1 0 24 96 1 0 28 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 1 43115 1 0 44116 1 0 47117 1 6 48118 1 0 49119 1 0 50120 1 1 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 55128 1 0 55129 1 0 56130 1 0 56131 1 0 56132 1 0 58133 1 0 58134 1 0 58135 1 0 60136 1 0 60137 1 0 60138 1 0 M END