HMDB0100885 RDKit 3D TG(i-15:0/8:0/8:0) 104103 0 0 0 0 0 0 0 0999 V2000 -7.1122 8.8144 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 7.3540 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 6.7520 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 5.2932 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 4.5382 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 4.6082 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 3.8015 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 2.3885 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 1.5980 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 1.8690 -1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 0.5336 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -0.4716 -1.1634 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8215 -0.3128 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -1.2617 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -1.3991 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -0.6389 -1.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -2.3841 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -2.4211 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -1.1360 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -0.6617 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -1.6082 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -1.9143 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.6708 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1922 -1.0136 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1280 0.1374 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 1.2088 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0520 0.6747 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 1.7776 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 2.3154 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0730 1.3372 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -1.8049 -1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 -2.7041 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -2.3241 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -4.0904 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -4.8998 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 -4.4051 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -4.3756 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 -5.7510 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9890 -6.7609 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2232 -6.3872 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3806 9.4180 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 9.0567 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1195 9.0957 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 6.8131 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3654 7.1719 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 7.2418 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 6.9523 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 5.2045 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 4.8169 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 4.9471 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 3.4966 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 5.6227 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 4.0928 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 4.2765 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 3.7809 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 0.4288 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 0.2718 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -0.3831 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -0.6159 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 0.7123 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -2.1163 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -3.4105 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -3.2807 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -2.6626 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.3359 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -1.1855 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 0.3014 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -0.4363 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -2.5585 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -1.1037 3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 -2.4311 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 -2.6005 3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 -0.1740 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.0004 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3295 -1.5641 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -1.7262 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 0.6240 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1662 -0.2261 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.7717 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 1.9505 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -0.1425 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 0.3242 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 2.5827 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 1.4964 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 2.8420 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 3.0442 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1611 1.1880 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 2.1284 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7310 0.4297 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -4.5643 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -4.0965 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -4.8127 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -5.9833 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -5.0201 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -3.3825 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 -3.7304 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 -3.9290 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -5.6444 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -6.0605 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 -7.7063 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 -6.9897 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0009 -5.6119 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6326 -7.2713 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0087 -5.9309 0.3784 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 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 11 56 1 0 11 57 1 0 12 58 1 1 13 59 1 0 13 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 18 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 34 90 1 0 34 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 40104 1 0 M END