HMDB0102098 RDKit 3D TG(i-15:0/i-17:0/8:0) 131130 0 0 0 0 0 0 0 0999 V2000 -2.8085 -6.8704 -8.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -5.6103 -8.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -4.3789 -8.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -4.3714 -8.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -3.2334 -8.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -1.8721 -8.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -1.5273 -6.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -1.6094 -5.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -2.0185 -6.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -1.2339 -4.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -1.2976 -3.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.8156 -2.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7994 -0.8842 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -0.3524 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.1865 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -0.5209 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 0.3737 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 0.6351 3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -0.5003 3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -1.6894 4.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -2.6898 4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -4.0052 5.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -5.0230 4.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -4.6318 3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -5.6463 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -5.9971 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -6.5057 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 -6.8774 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -7.3975 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -7.8725 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.5100 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -0.7865 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.4837 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.3920 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -0.1936 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 -0.5865 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5236 0.5248 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 1.6481 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 2.5856 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 3.6573 2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 4.5443 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 5.6487 2.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 6.5989 3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 7.6954 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 8.5618 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 9.6177 3.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 10.5341 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 9.7544 2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 11.5763 4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 -7.0542 -7.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -6.7749 -9.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -7.7582 -8.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -5.5716 -7.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -5.7141 -8.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -3.5088 -8.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -4.5725 -9.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -5.3099 -8.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -4.3780 -7.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -3.3320 -8.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -3.2964 -9.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -1.1416 -8.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -1.7659 -8.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -2.0423 -6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -0.4356 -6.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -0.7328 -4.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.3572 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 0.2539 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -1.8827 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -0.1948 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 1.3675 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -0.2874 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 1.3943 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 1.1516 4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -0.1265 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -0.8411 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.3221 5.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 -1.9610 3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -2.7974 3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -2.2289 5.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -3.8767 5.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -4.4798 5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -5.5287 3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 -5.9143 4.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 -4.1603 3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -3.8013 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -6.5523 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -5.1826 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -6.7511 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -5.0823 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -7.3652 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 -5.6786 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -5.9203 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -8.5041 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 -6.9481 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 -7.0323 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -7.3371 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -8.4913 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -8.5126 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -2.0618 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -1.9441 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 0.2487 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 0.4662 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 -1.2683 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -1.2146 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 0.9249 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.0452 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 2.2702 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 1.3158 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 2.2648 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 3.1929 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 3.1388 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 4.1794 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 3.9283 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 4.9997 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 6.2542 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 5.2093 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 6.0398 3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 7.0716 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 7.3010 4.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 8.3442 4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 9.1021 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 7.9350 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 9.1723 4.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 10.2405 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 11.0774 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 10.3544 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 8.7807 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 9.5926 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 11.0797 4.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 11.9123 4.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 12.4249 3.6007 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 2 0 8 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 2 0 15 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 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 12 31 1 0 31 32 1 0 32 33 2 0 32 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 11 65 1 0 11 66 1 0 12 67 1 6 13 68 1 0 13 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 30 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 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END