HMDB0093603 RDKit 3D DG(i-16:0/0:0/10:0) 90 89 0 0 0 0 0 0 0 0999 V2000 11.6237 0.8344 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1686 0.9321 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3135 0.7194 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 1.5793 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 1.7737 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 0.6685 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -0.4538 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7059 -1.5783 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 -1.3004 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 -0.3563 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 0.6090 -1.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -0.5576 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.2725 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 0.2351 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9491 1.0635 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -1.1532 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -1.2489 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.7151 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -0.0185 0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -1.0137 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -0.3550 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 -0.6780 -2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 -2.1132 -2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -2.9044 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 -2.6016 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -1.3017 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0532 -1.2696 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1861 -1.4429 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4860 -1.3758 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6680 -0.0651 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6870 1.1052 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8772 2.3730 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9053 3.5872 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1889 2.3071 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5116 1.0293 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8031 1.4914 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3004 -0.2218 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8108 1.8762 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9889 0.1312 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 -0.3753 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0546 0.9652 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 1.3391 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 2.6532 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3595 2.5773 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 2.3738 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 0.3307 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 1.1323 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6085 -0.8199 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 -0.0073 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -2.1508 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3092 -2.3742 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9227 -0.8438 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 -2.2434 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -0.0022 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 1.3253 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5861 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 1.1084 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.8089 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -1.6289 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -0.6316 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.1249 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.5186 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.7551 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 0.0312 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -0.3562 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -2.6075 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -2.3081 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -3.0921 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -3.9750 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -3.3933 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 -2.8593 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -1.2575 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 -0.3987 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 -0.2646 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1393 -2.0115 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 -2.4446 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2618 -0.6253 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3721 -1.5960 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4231 -2.1601 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9423 0.1523 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7019 -0.1033 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7165 1.2174 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5383 1.0390 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0516 2.4763 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5917 4.5195 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2749 3.4119 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9486 3.7169 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5781 3.3218 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8975 1.7115 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0187 1.7666 2.9154 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 0 7 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 9 53 1 0 13 54 1 0 13 55 1 0 14 56 1 6 15 57 1 0 16 58 1 0 16 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 M END