HMDB0115229 RDKit 3D PA(21:0/16:0) 128127 0 0 0 0 0 0 0 0999 V2000 17.5068 -1.2543 2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2806 -1.7788 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8644 -0.8016 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6627 -1.3820 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1460 -0.5223 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7125 0.8444 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5943 0.8142 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3813 0.0971 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8224 0.7167 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6422 -0.0684 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 -0.1411 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 1.1939 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 1.0889 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 0.2156 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 0.7584 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -0.1369 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -0.2119 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.1349 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 1.7231 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 0.8387 -2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 0.6161 -2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 1.3004 -1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.3212 -2.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -0.5918 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -0.9917 -0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5315 -2.0366 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -2.4434 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.6501 0.8611 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4526 -3.9212 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -3.3029 1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -5.0737 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.2748 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -0.4714 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 0.6015 1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.9051 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 0.3381 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7892 1.2249 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5692 2.4598 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0097 2.5383 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8783 1.7954 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1034 0.3483 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9996 -0.1876 2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3392 0.4711 2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0904 0.2654 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4628 0.9294 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1801 0.7006 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4051 -0.7667 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1242 -0.9505 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4520 -0.2513 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4043 -1.6131 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4552 -0.1361 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4189 -1.6517 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5450 -2.7727 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4609 -1.9199 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 -0.7323 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6586 0.1693 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8838 -1.5234 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9332 -2.3821 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2953 -1.0359 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9348 -0.3792 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5926 1.3321 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3653 1.4008 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3150 1.8349 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9174 0.2684 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6701 -0.9547 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 0.0542 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6034 0.6195 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6286 1.8017 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 0.2797 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0144 -1.1189 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 -0.7220 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8106 -0.6262 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 1.6944 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6343 1.8664 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.1225 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0650 0.7442 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 -0.8412 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 0.2625 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 0.8373 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 1.7801 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -1.1550 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 0.2191 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -0.9490 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -0.6117 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 0.9558 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 1.8150 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 2.0482 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 2.6701 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.1744 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 1.2666 -3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 0.2869 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -1.4181 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -0.0497 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -1.7340 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 -2.9610 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -2.7004 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -4.8318 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -1.5969 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4353 -1.4207 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4392 0.1532 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 0.8668 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 1.4407 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 0.5785 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 3.1281 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0624 3.1042 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2513 3.6770 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 2.3827 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5946 1.9320 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9135 2.2798 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6745 0.3134 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 -0.3123 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1644 -1.2836 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4671 0.0575 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8999 0.0028 3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3096 1.5519 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5543 0.7915 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1774 -0.8262 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0170 0.6223 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2693 2.0400 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1227 1.2681 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5248 1.0926 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4782 -1.3591 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0608 -1.2090 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2549 -2.0481 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5579 -0.5938 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8784 -0.3910 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2403 0.8338 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1004 -0.6785 -2.2650 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 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 24 91 1 0 24 92 1 0 25 93 1 1 26 94 1 0 26 95 1 0 30 96 1 0 31 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 49128 1 0 M END