HMDB0116657 RDKit 3D PG(i-12:0/a-17:0) 115114 0 0 0 0 0 0 0 0999 V2000 9.7853 -0.5314 -3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8030 0.1469 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 -0.6888 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 -2.0743 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 -0.2365 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 0.9991 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 2.3147 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 2.6778 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 2.6964 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 3.6488 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 3.8824 2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 2.8205 3.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 1.7792 2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 2.4471 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 1.4587 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 0.7022 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -0.2337 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -0.8220 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.5306 -0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.4442 -1.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2636 -0.9310 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -0.7785 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 0.0138 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 0.7689 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 0.0147 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -0.7232 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8722 -0.0920 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 1.3208 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 2.0509 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2699 1.3677 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9984 2.1189 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3153 3.5039 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0764 4.2333 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3399 3.4327 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4546 5.5865 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 -2.6696 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -3.1474 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -4.4712 0.9763 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4658 -4.3701 1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -4.6285 1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -5.8511 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -6.5096 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -7.7714 -0.8644 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2804 -7.3965 -2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -8.6634 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -8.9817 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8188 -0.2288 -2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 -0.1812 -4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -1.6132 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8297 0.1259 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0832 1.1760 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -0.9047 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7109 -1.9897 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 -2.7788 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -2.4565 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 -0.3052 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -1.1103 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 1.0456 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0376 0.9203 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9008 2.4788 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 3.1199 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 3.6370 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 1.8815 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 2.9150 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 1.6553 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 3.2832 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 4.6697 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 4.7475 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 4.4367 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 2.2587 3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 3.2640 3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 1.1467 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 1.1278 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 2.9697 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 3.1903 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 0.7863 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 2.0663 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 0.0624 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.3582 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -1.8018 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.1055 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -1.5247 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -0.5674 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 1.0195 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -0.8230 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -1.7513 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -0.7279 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -0.1180 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9143 1.2490 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 1.8915 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 3.0811 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 2.1081 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8994 1.3266 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0688 0.3120 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3051 2.2164 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9102 1.5496 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 4.0752 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9191 3.5026 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4644 4.3849 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0887 2.6089 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1366 4.0805 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6788 3.0106 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0723 6.1681 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0056 5.3824 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5211 6.1280 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -2.3780 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -3.4411 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -5.2171 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -5.8269 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -6.8269 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -8.2414 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -7.7199 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -8.0193 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -9.5425 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -8.8668 1.1465 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 3 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 33 35 1 0 20 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 43 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 20 80 1 6 21 81 1 0 21 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 34100 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 6 44112 1 0 45113 1 0 45114 1 0 46115 1 0 M END