HMDB0012444 RDKit 3D PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 136135 0 0 0 0 0 0 0 0999 V2000 -16.7240 3.6867 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8336 2.7670 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9417 1.4343 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9320 0.7858 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5569 1.3296 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7364 0.4011 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7066 -0.2981 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0746 -0.3424 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5751 0.3417 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9931 1.3188 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7377 1.9921 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8749 1.6643 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6223 1.2717 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 1.0762 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -0.1849 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 -1.3393 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9729 -1.7354 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 -2.1900 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -2.2049 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -1.7835 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -0.6595 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -0.2591 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 0.6841 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -0.8174 -1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -0.4655 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -0.7219 -1.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6775 -2.2025 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -3.0430 -2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -4.6624 -1.6955 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0735 -5.2029 -1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -5.5167 -2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -4.6985 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -6.0014 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -6.0347 1.8373 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0004 -5.5942 2.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -5.0589 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -4.0013 2.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -5.3198 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.0131 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 0.6077 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 0.5556 -1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 1.3243 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 0.2500 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.7124 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -0.3436 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 0.7239 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2836 0.6893 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 1.7787 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 1.6068 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3340 2.6698 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 2.8765 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5933 1.8146 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 1.0877 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1292 1.7962 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6239 2.6275 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9349 1.7034 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4279 2.4944 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6945 3.2575 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1068 3.9232 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0090 4.5833 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5711 3.0795 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2928 2.7556 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8690 3.2187 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9638 0.9767 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0649 -0.1983 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5100 2.3668 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2733 1.5524 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0886 0.3055 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2457 -0.9417 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9408 -0.3339 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1719 -1.5032 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5707 -0.0265 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5832 1.6910 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1325 1.8840 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9055 3.1489 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 1.7781 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 1.0994 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 1.8270 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3148 1.4753 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.1956 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -2.1752 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7502 -1.0309 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5769 -2.6808 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8031 -2.5917 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -2.6197 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -2.6701 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -1.4152 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -1.0567 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 0.1665 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -1.1029 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.5929 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -0.7400 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -2.3148 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -2.4627 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -4.9131 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -6.6309 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -6.3766 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -7.0658 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -5.6101 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -4.6252 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -4.5973 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 1.8540 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 2.0776 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 0.6678 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.3393 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -1.5853 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.2630 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.2871 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -0.1713 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 0.5309 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 1.7644 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 0.7948 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -0.3152 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6334 2.7599 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 1.6169 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 1.6297 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7457 0.5789 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9374 3.6468 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3471 2.5937 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7553 3.8651 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1589 3.1400 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7129 1.0656 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4602 2.2932 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9892 0.3370 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7508 0.3575 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0756 2.4864 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 1.0888 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8717 3.3214 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5736 3.1455 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7531 0.9932 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0635 1.1041 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6605 3.2711 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5869 1.8738 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5947 4.3494 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5364 2.8709 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0653 3.1269 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 6 27 93 1 0 27 94 1 0 31 95 1 0 33 96 1 0 33 97 1 0 34 98 1 1 35 99 1 0 35100 1 0 38101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 47112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 55128 1 0 55129 1 0 56130 1 0 56131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 58136 1 0 M END