HMDB0285000 RDKit 3D PE(DiMe(9,3)/TXB2) 132133 0 0 0 0 0 0 0 0999 V2000 12.7893 -1.5611 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0455 -1.9185 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5673 -0.8011 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0849 -0.5156 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 -1.6946 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 -1.3558 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9559 -2.4383 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -0.1716 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 1.0637 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 2.2852 -1.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0566 2.1359 -3.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2173 3.3915 -3.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5367 3.8498 -3.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 4.4406 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 4.4064 -1.9253 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0396 4.9250 -1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 2.9264 -1.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4791 2.9135 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 1.6154 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 1.3650 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 2.3192 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.7029 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 1.5577 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.9894 2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.6499 2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.2468 2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -0.7969 1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3463 -2.1302 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.7021 1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -2.1098 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -1.0364 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -2.7345 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -1.9680 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.8964 2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 -1.1608 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -1.6149 2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 -1.7239 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -0.5299 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4981 0.6548 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9625 0.5241 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5876 0.8164 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8613 0.6179 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8436 0.8444 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5647 2.1432 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5525 3.2802 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1801 0.1620 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4930 -0.2160 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9443 0.1113 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8553 -0.2929 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.0511 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.5956 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -1.9311 -2.1389 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2702 -0.7385 -2.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -3.2364 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -2.2330 -2.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -2.9137 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -3.1111 -4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -3.8667 -3.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8208 -2.0142 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7635 -0.4539 1.4715 H 0 0 0 0 0 0 0 0 0 0 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0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 17 10 1 0 48 40 2 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 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 1 7 71 1 0 8 72 1 0 9 73 1 0 10 74 1 6 12 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 6 16 80 1 0 17 81 1 6 18 82 1 0 18 83 1 0 19 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 27 92 1 6 28 93 1 0 28 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 45117 1 0 47118 1 0 47119 1 0 47120 1 0 49121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 54126 1 0 56127 1 0 56128 1 0 57129 1 0 57130 1 0 58131 1 0 58132 1 0 M END