HMDB0115232 RDKit 3D PA(21:0/19:0) 137136 0 0 0 0 0 0 0 0999 V2000 -16.3284 -3.2774 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7732 -3.0511 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6256 -2.0261 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1547 -0.7288 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0484 0.2777 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9554 -0.1967 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8220 0.8100 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1728 1.0946 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 -0.1503 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8825 -0.0112 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5766 0.5577 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0963 1.8526 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 1.8132 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 3.1706 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 3.2731 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 2.5617 2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 2.7824 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 2.1842 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 0.6691 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 0.2382 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.7141 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 1.8696 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -0.1832 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 0.2223 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.9984 -0.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1155 -2.1141 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -1.6790 1.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -2.8220 2.4472 P 0 0 0 0 0 5 0 0 0 0 0 0 2.8892 -4.0765 1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -3.2564 3.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -2.2627 3.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -0.6521 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -0.7226 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -1.1086 -3.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.3779 -3.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 0.0301 -2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 0.3990 -3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -0.7163 -4.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7316 -1.9806 -3.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -2.0646 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -1.3103 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -1.5924 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 -0.8050 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7691 -1.0126 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -0.5937 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8182 0.8468 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9503 1.2172 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3141 1.0407 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 1.8792 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8923 1.6988 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1930 0.2818 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 -0.1656 2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5447 -3.3876 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9604 -2.4215 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8793 -4.2416 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3431 -3.9390 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5212 -2.5289 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8821 -2.4958 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2419 -1.9039 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9693 -0.3361 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5888 -0.9116 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7195 0.4595 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5224 1.2272 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3700 -0.2879 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5333 -1.1662 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0365 0.3343 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 1.7504 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4870 1.9040 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9800 1.4920 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4257 -0.8878 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9035 -0.6436 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8423 -1.0801 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5890 0.4714 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4514 0.6134 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7607 -0.2556 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 2.1978 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8101 2.6924 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4358 1.3552 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8313 1.1133 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 3.7203 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3061 3.7928 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9566 3.1303 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 4.4104 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 2.8327 3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 1.4457 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 2.4128 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 3.9038 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 2.5395 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 2.4558 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 0.3203 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 0.1905 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -0.8975 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 0.5085 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.6276 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 0.9858 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.2907 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -2.5966 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -2.9099 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -2.9641 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -1.3813 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 0.5224 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 -1.2193 -3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 0.9108 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -0.7897 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 0.8960 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 1.1793 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -0.2838 -4.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -0.9239 -4.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -2.5087 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 -2.7028 -4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 -3.1697 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 -1.9090 -3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -0.2239 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -1.5855 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1824 -1.4267 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3352 -2.6762 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2767 0.2690 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -1.1282 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9116 -2.0338 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -0.3266 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8476 -0.7348 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0097 -1.2330 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.5190 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8771 0.9777 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8335 2.2709 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 0.5343 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5726 -0.0196 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0398 1.4300 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7800 1.5921 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3584 2.9441 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6473 2.0324 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9942 2.3896 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1988 -0.3853 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2297 0.2508 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6145 -0.9877 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8034 -0.6252 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6362 0.7015 3.2436 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 1 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 2 0 28 30 1 0 28 31 1 0 25 32 1 0 32 33 1 0 33 34 2 0 33 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 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 6 26 97 1 0 26 98 1 0 30 99 1 0 31100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 52136 1 0 52137 1 0 M END