HMDB0008850 RDKit 3D PE(14:0/P-16:0) 114113 0 0 0 0 0 0 0 0999 V2000 13.5636 -1.6470 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1759 -1.9162 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4694 -2.8164 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0778 -3.1328 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -1.8837 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -1.1309 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 -1.8848 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 -2.3354 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -1.1317 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 -0.1964 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 0.9760 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 1.7832 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 2.9641 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.6041 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 1.7594 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 0.6088 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 0.1566 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.1703 0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0368 -0.6785 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -0.7004 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -1.1801 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.6438 1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -1.1881 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -0.6492 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 -0.6783 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.1593 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6005 0.1749 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4095 -0.9879 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5012 -2.1836 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9123 -2.1565 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1836 -1.6783 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4826 -2.2180 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0467 -2.1502 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2677 -0.6853 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8157 -0.5412 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 1.5820 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 1.5470 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 3.0931 0.2416 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4292 2.9817 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 3.9273 1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 3.9185 -1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 4.9247 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 5.6207 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 6.2051 -2.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1532 -2.5666 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 -0.7764 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5118 -1.3820 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6317 -0.9535 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2105 -2.3863 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0084 -3.7768 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4614 -2.3423 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.5859 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -3.8460 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6479 -1.2311 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -2.2199 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 -0.7440 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -0.2361 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -1.2808 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 -2.8266 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 -2.8447 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -3.0059 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -0.6877 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 -1.5533 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 0.2025 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 -0.7231 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 1.6171 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 0.5692 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 1.1311 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 2.1730 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 3.6793 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 3.5477 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 3.5245 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 2.0438 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 2.0838 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -0.0072 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.2300 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.2857 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -1.7296 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -2.2515 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -0.6431 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -1.1812 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 0.4207 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -0.1928 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 -1.7402 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 1.2192 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -0.0032 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9805 0.7573 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8313 0.9688 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4585 -0.6571 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 -1.3499 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2957 -2.8580 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -2.8806 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1119 -1.5212 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6649 -3.1675 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1779 -0.5331 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1213 -1.7463 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5899 -3.3027 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2495 -1.7218 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1181 -2.5519 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5929 -2.6851 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4109 -0.0488 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1019 -0.3186 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8959 -0.7564 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3333 -1.3054 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5767 0.4772 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 2.2763 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 2.0020 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 3.5709 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 5.6565 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 4.5397 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 4.8801 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 6.4098 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 5.8978 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 7.2271 -2.8028 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 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 33 34 1 0 34 35 1 0 18 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 18 76 1 1 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 40108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 M END