HMDB0115929 RDKit 3D PA(i-24:0/20:0) 149148 0 0 0 0 0 0 0 0999 V2000 -5.7532 -1.4873 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -0.4342 2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -0.9701 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 0.0136 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.6603 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 0.2363 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -0.5365 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.2432 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -0.5207 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.8833 -2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -1.5882 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -2.0682 -4.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.0571 -5.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 0.0564 -6.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 1.0767 -7.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 1.8012 -7.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.5052 -5.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 3.2930 -5.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.6326 -6.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 1.5310 -5.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 1.2227 -4.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 0.8030 -5.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -0.2512 -4.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1664 -1.5390 -5.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -2.5825 -4.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -3.0884 -3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -2.5675 -3.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -4.2244 -2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -4.4859 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -5.6949 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 -6.0312 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -5.0458 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -4.7925 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -3.7683 3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -3.5156 4.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -2.6674 5.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -1.2661 5.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -0.8414 5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 0.6727 5.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 1.0866 4.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.4422 5.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 0.8129 4.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 2.1736 5.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.3390 4.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 3.2882 2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 4.5407 2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 4.5473 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 5.8393 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 7.0660 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 5.8910 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.2087 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 1.3930 -3.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 2.1079 -2.1533 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.1958 2.9438 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 3.2005 -3.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 0.9556 -1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 -2.4690 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -1.5334 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -1.2821 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 0.5475 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -0.3200 3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -1.0515 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -1.9370 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 0.9706 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 0.1525 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.8435 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.5604 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.3527 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 1.2274 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.8073 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -1.4781 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.2765 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 0.3433 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -1.4895 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 0.0066 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 -1.5552 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.0969 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -0.9713 -3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -2.5048 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.9613 -4.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 -2.5190 -5.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -0.7268 -5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -1.5967 -6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 0.5388 -5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -0.4289 -6.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.6174 -8.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 1.7893 -7.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 2.5410 -7.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 1.0608 -7.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 3.1824 -5.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.7640 -4.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 3.7881 -4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 4.1879 -6.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 3.4095 -5.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 2.3681 -7.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -0.3731 -3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -1.4320 -6.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -1.7888 -5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -4.1062 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 -5.1433 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 -3.5733 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -4.7213 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -5.5099 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -6.5592 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -6.1659 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -7.0521 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -4.1051 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -5.4689 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -4.2926 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -5.7142 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -4.2077 4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -2.8394 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 -3.1121 3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -4.5367 4.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -3.1883 6.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -2.7548 6.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -0.5818 5.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -0.9275 6.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -1.3395 5.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -1.0409 4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 0.8408 6.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 1.2494 4.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 0.8746 3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 2.1856 4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.6373 6.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 -0.6835 5.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 0.4602 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 0.0954 5.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.3812 6.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 2.2179 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 3.6669 5.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 4.2159 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 2.3707 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 3.3561 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 4.5163 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 5.4401 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 4.5062 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 3.7142 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 5.8363 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 7.3927 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 6.8589 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 7.8936 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 4.9022 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 6.7223 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 6.0714 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 0.5082 -4.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -0.5517 -3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 3.7563 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8405 1.2102 -1.5491 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 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 48 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 23 96 1 1 24 97 1 0 24 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 49140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 55148 1 0 56149 1 0 M END