HMDB0114953 RDKit 3D PA(18:2(9Z,12Z)/18:1(9Z)) 119118 0 0 0 0 0 0 0 0999 V2000 14.7070 1.6813 -3.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0544 0.6171 -4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 -0.0477 -4.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4348 -0.7036 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3004 -1.3951 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8599 -2.0103 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5947 -1.7581 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6758 -0.7919 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9277 0.1187 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6107 0.1459 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7711 -0.7833 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.0091 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 -0.9718 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -0.4479 3.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 0.4285 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 1.7626 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 2.5044 2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 1.9539 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 2.4855 2.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.9767 1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.6606 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 0.0317 1.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7778 -1.4293 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -1.4485 2.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -3.0268 2.4307 P 0 0 0 0 0 5 0 0 0 0 0 0 1.9976 -3.7311 3.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -3.9023 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -3.0989 2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -0.0259 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 0.5518 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 1.0942 2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 0.5682 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 1.2904 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5662 1.4700 2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 2.1985 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 1.6400 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 0.2452 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3080 0.2142 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2090 1.0914 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2759 0.6533 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7342 -0.7319 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 -1.2532 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7477 -0.4005 -2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1744 -0.3722 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9389 0.5344 -3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3565 0.7612 -2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2488 -0.4370 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9474 -1.4952 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9333 2.3708 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3510 2.2755 -4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3262 1.2263 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8258 -0.1511 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7136 1.0727 -5.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4886 -0.8172 -4.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 0.6518 -3.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -1.5149 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9586 0.0131 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4333 -0.7844 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0225 -2.2493 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6360 -2.8232 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1475 -2.3664 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3525 -0.1075 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0460 -1.2584 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4250 0.9026 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 0.8927 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -1.1866 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -1.6530 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 0.6953 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 0.5797 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 -1.7303 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 -1.6311 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 -0.0243 4.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -1.3675 4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -0.1735 2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 0.6234 4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 1.7445 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 2.3854 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 3.5828 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 2.4981 3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.0747 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 1.5567 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.5280 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -1.9305 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -1.9534 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -4.2659 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -3.6355 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 1.0659 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 -0.4675 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.8585 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 2.3399 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 1.9893 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 0.4584 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 3.2465 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3409 2.4887 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0583 2.2804 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 1.6891 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 -0.4999 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9251 -0.0196 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 0.6564 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6363 -0.8053 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 2.1819 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9242 1.3865 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1393 -1.4683 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7517 -0.7824 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1426 -2.3135 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8378 -1.2467 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7928 -0.8745 -3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3217 0.5994 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2077 -0.0065 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4979 -1.4462 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8760 0.1201 -4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3526 1.4915 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7590 1.5115 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4073 1.2958 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1478 -0.9320 -3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3237 -0.1162 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9602 -1.8024 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3548 -1.1443 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5783 -2.4553 -2.3697 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 22 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 2 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 1 23 83 1 0 23 84 1 0 27 85 1 0 28 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 48119 1 0 M END