HMDB0280570 RDKit 3D PIP(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/22:4(7Z,10Z,13Z,16Z)) 156156 0 0 0 0 0 0 0 0999 V2000 4.0978 4.5878 -4.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 5.0309 -3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 6.2803 -4.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 7.3635 -3.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 7.5384 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 8.5991 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 8.4376 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 7.1881 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 7.3578 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 6.7104 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 5.6350 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 4.4034 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 3.3317 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 3.2763 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 2.2162 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 1.0117 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.5893 -1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.1438 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.0298 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 -0.7029 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -1.6294 2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -3.1150 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -3.8219 2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -4.9141 2.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -3.2847 3.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 -3.7201 3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -3.8034 2.5107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7767 -2.3388 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -1.6347 3.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 0.0086 2.8737 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2666 0.7324 3.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.4722 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.6442 3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -0.3180 4.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4193 0.0464 5.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 1.4365 5.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -0.2988 5.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 0.7410 5.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -1.5129 5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 -1.6736 5.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 -1.3500 3.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6510 -0.8756 3.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -1.7689 2.0925 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5534 -0.8074 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8276 -2.4005 2.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -3.0181 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.3121 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -0.6203 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -4.1204 2.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -5.1708 2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 -5.8870 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -5.4137 2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -6.4901 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -6.3374 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -7.4482 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 -7.4797 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -7.7286 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -6.9858 -3.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -5.7204 -3.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -4.6753 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -4.1056 -4.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -4.5148 -5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -3.6915 -6.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -2.4369 -6.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -1.3671 -5.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -0.7658 -6.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -0.6406 -5.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -1.0648 -3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 0.2263 -2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.0445 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 1.4221 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.9973 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 5.1528 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 3.5173 -3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 4.6720 -5.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 4.9786 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 4.2264 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 6.2823 -5.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 8.2442 -4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 7.9433 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 6.6178 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 9.6171 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 9.3039 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 7.0215 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 6.3348 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 8.1381 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 6.9489 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 5.9711 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 5.5640 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 4.3267 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.4365 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 4.1475 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 2.2342 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 1.2329 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 1.1587 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -0.2714 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -1.0591 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 0.7137 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 -0.6192 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -1.3598 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 -1.5107 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -3.4794 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 -3.2735 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -3.1853 4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -4.7889 4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -4.4712 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -2.2958 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.0035 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 1.4172 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -1.3323 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -0.4750 6.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 1.8694 4.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -0.6128 7.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 1.5779 5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -2.4398 5.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 -2.2490 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -2.3002 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5365 -1.7060 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -2.8772 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 0.6712 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -1.5157 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -5.7006 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -4.4433 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -6.6193 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -7.4692 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -5.3753 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -6.3148 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -8.4485 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -7.3784 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -6.6086 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 -8.3876 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -8.6472 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -7.3072 -3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -5.8799 -4.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 -5.4046 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.3648 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -3.3569 -3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -4.9503 -5.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -5.5134 -5.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -4.2442 -7.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -2.0382 -7.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -0.5327 -6.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -1.6009 -4.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -0.4103 -7.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -0.1756 -5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -1.5490 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -1.7274 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 0.9700 -3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.6562 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -0.6243 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.3243 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.4505 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 2.0687 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 1.1557 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 2.4368 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 2.7657 -0.0735 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 41 47 1 0 47 48 1 0 27 49 1 0 49 50 1 0 50 51 2 0 50 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 2 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 47 34 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 13 91 1 0 14 92 1 0 15 93 1 0 16 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 20 99 1 0 21100 1 0 21101 1 0 22102 1 0 22103 1 0 26104 1 0 26105 1 0 27106 1 6 28107 1 0 28108 1 0 32109 1 0 34110 1 1 35111 1 0 36112 1 0 37113 1 0 38114 1 0 39115 1 0 40116 1 0 41117 1 6 45118 1 0 46119 1 0 47120 1 0 48121 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 58133 1 0 59134 1 0 59135 1 0 60136 1 0 61137 1 0 62138 1 0 62139 1 0 63140 1 0 64141 1 0 65142 1 0 65143 1 0 66144 1 0 67145 1 0 68146 1 0 68147 1 0 69148 1 0 69149 1 0 70150 1 0 70151 1 0 71152 1 0 71153 1 0 72154 1 0 72155 1 0 72156 1 0 M END