HMDB0094507 RDKit 3D DG(22:0/0:0/a-21:0) 141140 0 0 0 0 0 0 0 0999 V2000 -14.6278 -3.0552 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7280 -3.5455 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2163 -3.3120 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4010 -1.9281 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3511 -1.0440 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5575 0.3174 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5168 1.3314 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2216 1.1366 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3943 2.4639 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0921 2.1557 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2082 3.3591 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8961 3.8241 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2366 2.7896 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8919 2.2945 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 3.3876 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 3.0386 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 1.9634 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 0.5475 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 0.1308 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 0.1238 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.8626 -2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.8723 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -1.8734 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 0.1405 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 0.2366 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -0.8215 0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6249 -2.1131 0.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.7001 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -1.5843 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -1.8172 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -1.1655 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -2.8004 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -2.1354 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -1.3500 2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 -0.7097 4.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 0.2280 4.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -0.0539 3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1841 -0.6342 2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7218 -0.7596 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 0.5364 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2842 1.5311 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 1.0533 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3721 0.7875 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2178 0.3364 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2399 1.3689 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0861 1.2239 -2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0183 0.1140 -3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3721 -1.2229 -2.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2830 -2.3000 -3.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8425 -1.2556 -2.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2456 -2.5924 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6619 -2.8498 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7699 -3.8435 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2591 -2.1587 2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6700 -4.6758 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6610 -3.2365 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1840 -3.9080 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5413 -3.8262 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8428 -2.0799 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4191 -1.4567 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3712 -1.4888 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9505 -0.8382 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0622 0.2308 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4394 0.7819 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9829 2.2715 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3510 1.6899 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5814 0.4804 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2397 0.8551 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2136 2.6518 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9819 3.2066 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2839 1.8789 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 1.2639 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2746 3.1871 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7346 4.1845 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8416 4.1115 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2561 4.7301 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8530 1.8817 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0448 3.2088 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5783 1.5951 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 1.7019 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3421 4.2323 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 3.8960 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 4.0188 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 2.9202 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 2.1546 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 2.0343 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.0661 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 0.2347 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 0.6647 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 -0.9410 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -0.0508 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 1.1501 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -1.9118 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -0.6052 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.3966 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 1.2052 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -0.6068 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -2.6637 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.8054 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 0.3593 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -3.3392 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -3.5397 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -2.9432 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -1.4959 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -1.9746 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.5349 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -0.2051 4.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -1.5377 4.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 0.9051 5.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 1.0617 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -0.7065 4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1516 0.9682 4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 -1.6898 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0527 -0.0824 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1332 -1.2826 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8213 -1.4720 3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 0.3123 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0249 1.0234 3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 2.4558 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2229 1.7805 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7627 1.7963 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3994 0.1127 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4017 -0.1339 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8965 1.6275 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1534 -0.0317 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -0.5180 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5550 2.3394 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1701 1.6299 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0070 2.2311 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1997 1.3246 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8047 0.3299 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0743 0.0968 -4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7599 -1.6006 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0474 -2.1441 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2658 -2.2060 -4.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3325 -3.2694 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0454 -0.4784 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4772 -1.0677 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8742 -3.1708 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8531 -2.4483 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3461 -3.2000 -1.6223 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 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 48 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 28 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 49134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END