HMDB0115919 RDKit 3D PA(i-22:0/i-24:0) 155154 0 0 0 0 0 0 0 0999 V2000 -17.7291 0.7098 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4874 -0.1796 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4733 0.7629 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2355 -0.9546 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8424 -1.8780 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5032 -1.3555 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2569 -0.4636 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1125 -0.0172 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9472 0.8526 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6001 0.1689 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4438 -1.0659 2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2165 -1.8460 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8807 -1.3044 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -0.2163 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 0.0499 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 1.1017 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 1.3443 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.4944 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -0.9589 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -1.8262 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -1.6585 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 -2.0434 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -1.9154 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.5229 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 0.0175 -2.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 0.2441 -1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 1.5589 -2.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1979 1.7971 -2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 1.5901 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.4827 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.6037 -1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 0.4856 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 1.8129 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 2.1804 -2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 1.4505 -3.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 1.4922 -3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 0.8919 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 -0.6077 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -0.9965 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 -2.4679 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0926 -3.2649 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5951 -2.9540 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -3.2882 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5330 -3.1356 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2355 -1.8597 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2262 -1.0209 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1134 0.2348 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5429 -0.0977 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4093 1.1452 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0290 2.0544 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1202 1.3920 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0292 3.2080 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 2.4313 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 2.2601 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 3.2024 1.4493 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.3157 2.2973 2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.9357 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 4.3590 1.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8129 1.1833 -3.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2831 0.1463 -3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4312 1.5190 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4013 -0.8194 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4976 1.0511 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9730 1.7455 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0745 0.3505 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3607 -1.5877 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3564 -0.3011 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9138 -2.4314 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5688 -2.7200 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3141 -0.9230 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1753 -2.2617 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2739 0.3344 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3494 -1.0865 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0314 0.5983 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1923 -0.8846 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9573 1.7522 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9440 1.0992 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3995 0.1308 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8814 0.9277 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4339 -0.8280 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3518 -1.7389 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2509 -2.3120 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2726 -2.7995 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -1.0673 3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1506 -2.1851 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 0.6996 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0801 -0.5927 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 -0.8836 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 0.4683 3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.8464 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 2.0591 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 2.4508 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 1.4897 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 0.7359 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 0.9450 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 -1.1969 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -1.3175 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -1.6411 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -2.8995 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -2.3434 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.6086 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -1.3022 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -3.0278 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -2.6029 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -2.2265 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 1.8723 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.1295 -3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.8285 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 0.3888 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -0.3814 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 1.9563 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 2.5715 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 2.3096 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 3.2829 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0239 0.3425 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 1.8259 -4.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 1.0316 -3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0222 2.5903 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 1.4230 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 1.0187 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 -0.9775 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -1.0539 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 -0.4666 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7126 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -2.7287 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5582 -2.7446 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 -4.3486 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7386 -3.0572 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1019 -3.6432 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7716 -1.9275 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -2.6758 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 -4.3851 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 -3.8927 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6753 -3.6156 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3337 -2.0047 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8346 -1.2454 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1699 -0.5522 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4457 -1.5538 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9514 0.8444 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7039 0.7531 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7571 -0.7131 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9315 -0.6321 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4445 0.8152 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3638 1.7316 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0289 2.5033 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2161 0.8444 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3011 2.2016 3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0214 0.7250 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9866 2.8510 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1893 3.5203 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5883 4.0308 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 2.0761 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 3.4912 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 4.0950 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 4.8088 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 16 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 27 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 22102 1 0 22103 1 0 23104 1 0 23105 1 0 27106 1 6 28107 1 0 28108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 51146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 57154 1 0 58155 1 0 M END