@MOLECULE [(2S)-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate 148 149 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0808 -1.2992 -1.1164 C.2 1 UNL111111111 0.5986 2 O 0.0966 -1.2010 -2.3012 O.2 1 UNL111111111 -0.5057 3 C -3.9702 1.7372 1.1964 C.2 1 UNL111111111 0.6109 4 O -3.9739 2.9281 1.0246 O.2 1 UNL111111111 -0.5195 5 C 0.4628 1.9660 2.1508 C.3 1 UNL111111111 0.2415 6 C 3.6687 5.4970 -0.4328 C.3 1 UNL111111111 0.2793 7 C -1.7272 0.3849 -1.2506 C.3 1 UNL111111111 -0.0552 8 O -1.0061 -0.5501 -0.4541 O.3 1 UNL111111111 -0.3937 9 C 0.6029 -2.2130 -0.1486 C.3 1 UNL111111111 -0.3481 10 C -4.8814 0.9132 2.0573 C.3 1 UNL111111111 -0.3433 11 C 1.1038 0.7934 2.9221 C.3 1 UNL111111111 0.0394 12 O 0.1316 0.1686 3.7334 O.3 1 UNL111111111 -0.5673 13 C 2.8233 6.7359 -0.8073 C.3 1 UNL111111111 0.0357 14 O 2.6142 7.5605 0.3102 O.3 1 UNL111111111 -0.5459 15 C -2.1715 1.5357 -0.3439 C.3 1 UNL111111111 0.0850 16 O -3.0606 0.9268 0.5942 O.3 1 UNL111111111 -0.4159 17 C 1.3382 -3.3187 -0.9123 C.3 1 UNL111111111 -0.2402 18 C -6.1627 1.6460 2.2827 C.2 1 UNL111111111 -0.1807 19 C 2.1547 1.3640 3.8853 C.3 1 UNL111111111 0.0668 20 O 2.9040 0.3157 4.4673 O.3 1 UNL111111111 -0.5625 21 C 1.4738 6.2791 -1.3792 C.3 1 UNL111111111 0.0461 22 O 0.7873 7.3833 -1.9391 O.3 1 UNL111111111 -0.5680 23 C -1.0420 2.2812 0.3727 C.3 1 UNL111111111 -0.0733 24 O -0.4048 1.3484 1.2386 O.3 1 UNL111111111 -0.3683 25 C 1.9479 -4.3309 0.0669 C.3 1 UNL111111111 -0.2731 26 C -7.3823 1.1014 2.2678 C.2 1 UNL111111111 -0.1302 27 C 3.1874 2.2054 3.1059 C.3 1 UNL111111111 0.0634 28 O 3.9877 1.3893 2.2808 O.3 1 UNL111111111 -0.5437 29 C 1.7009 5.3136 -2.5587 C.3 1 UNL111111111 0.0768 30 O 2.3590 5.9706 -3.6199 O.3 1 UNL111111111 -0.5470 31 C 2.7475 -5.3508 -0.6758 C.2 1 UNL111111111 -0.1738 32 C -7.6899 -0.3373 2.0020 C.3 1 UNL111111111 -0.2805 33 C 2.4942 3.2112 2.1592 C.3 1 UNL111111111 0.0762 34 O 2.9453 4.9033 0.6216 O.3 1 UNL111111111 -0.4928 35 C 2.6248 4.1621 -2.1318 C.3 1 UNL111111111 0.0366 36 O 3.2819 2.0263 -3.0448 O.3 1 UNL111111111 -0.5421 37 C 4.0554 -5.5722 -0.5223 C.2 1 UNL111111111 -0.1556 38 C -9.0170 -0.7152 2.5825 C.2 1 UNL111111111 -0.1760 39 C 3.4979 3.6820 1.0968 C.3 1 UNL111111111 -0.0136 40 O 1.4636 2.6201 1.3881 O.3 1 UNL111111111 -0.4323 41 C 3.1529 3.3945 -3.3544 C.3 1 UNL111111111 -0.0044 42 O 3.8180 4.6315 -1.5127 O.3 1 UNL111111111 -0.4347 43 C 4.9591 -4.8080 0.3918 C.3 1 UNL111111111 -0.2822 44 C -10.0338 -1.2762 1.9238 C.2 1 UNL111111111 -0.1465 45 C 5.8821 -5.7238 1.1305 C.2 1 UNL111111111 -0.1658 46 C -10.0606 -1.6147 0.4673 C.3 1 UNL111111111 -0.2848 47 C 7.1899 -5.5200 1.3111 C.2 1 UNL111111111 -0.1629 48 C -10.4320 -3.0553 0.2952 C.2 1 UNL111111111 -0.1600 49 C 7.9718 -4.3733 0.7542 C.3 1 UNL111111111 -0.2804 50 C -11.6463 -3.5030 -0.0344 C.2 1 UNL111111111 -0.1562 51 C 8.8242 -3.7244 1.7981 C.2 1 UNL111111111 -0.1641 52 C -12.8490 -2.6441 -0.2755 C.3 1 UNL111111111 -0.2821 53 C 9.9988 -3.1339 1.5558 C.2 1 UNL111111111 -0.1648 54 C -13.0135 -2.3800 -1.7392 C.2 1 UNL111111111 -0.1616 55 C 10.6648 -3.0925 0.2168 C.3 1 UNL111111111 -0.2800 56 C -14.1845 -2.2709 -2.3731 C.2 1 UNL111111111 -0.1631 57 C 11.4170 -1.8176 0.0039 C.2 1 UNL111111111 -0.1645 58 C -15.5259 -2.4276 -1.7306 C.3 1 UNL111111111 -0.2807 59 C 12.6082 -1.7220 -0.5935 C.2 1 UNL111111111 -0.1621 60 C -16.5576 -1.5611 -2.3807 C.2 1 UNL111111111 -0.1636 61 C 13.4166 -2.8786 -1.0898 C.3 1 UNL111111111 -0.2812 62 C -17.8522 -1.8649 -2.5097 C.2 1 UNL111111111 -0.1677 63 C 14.0681 -2.5654 -2.3986 C.2 1 UNL111111111 -0.1637 64 C -18.5031 -3.1333 -2.0593 C.3 1 UNL111111111 -0.2561 65 C 15.3224 -2.8814 -2.7336 C.2 1 UNL111111111 -0.1661 66 C -19.5532 -2.8401 -0.9844 C.3 1 UNL111111111 -0.4296 67 C 16.3127 -3.5759 -1.8551 C.3 1 UNL111111111 -0.2562 68 C 16.7096 -4.9228 -2.4663 C.3 1 UNL111111111 -0.4298 69 H -0.0737 2.6974 2.7877 H 1 UNL111111111 0.1190 70 H 4.7137 5.7197 -0.1335 H 1 UNL111111111 0.1437 71 H -1.0978 0.7599 -2.0844 H 1 UNL111111111 0.1644 72 H -2.5966 -0.1618 -1.6616 H 1 UNL111111111 0.1446 73 H 1.3123 -1.6201 0.4693 H 1 UNL111111111 0.1773 74 H -0.1278 -2.6402 0.5702 H 1 UNL111111111 0.1751 75 H -5.0372 -0.0895 1.5967 H 1 UNL111111111 0.1853 76 H -4.3799 0.7090 3.0341 H 1 UNL111111111 0.1881 77 H 1.5366 0.0378 2.2290 H 1 UNL111111111 0.1629 78 H -0.6455 -0.0685 3.1775 H 1 UNL111111111 0.3454 79 H 3.3736 7.3924 -1.5213 H 1 UNL111111111 0.1755 80 H 2.3248 7.0202 1.0827 H 1 UNL111111111 0.3329 81 H -2.7530 2.2777 -0.9557 H 1 UNL111111111 0.1534 82 H 0.6503 -3.8275 -1.6148 H 1 UNL111111111 0.1482 83 H 2.1295 -2.8766 -1.5525 H 1 UNL111111111 0.1628 84 H -6.0338 2.7167 2.4710 H 1 UNL111111111 0.1680 85 H 1.6810 1.9402 4.7114 H 1 UNL111111111 0.1432 86 H 2.2904 -0.3772 4.8028 H 1 UNL111111111 0.3455 87 H 0.8226 5.8324 -0.5942 H 1 UNL111111111 0.1486 88 H 0.8636 8.1583 -1.3373 H 1 UNL111111111 0.3405 89 H -0.2894 2.6550 -0.3489 H 1 UNL111111111 0.1504 90 H -1.4472 3.1287 0.9605 H 1 UNL111111111 0.1437 91 H 2.5603 -3.8005 0.8237 H 1 UNL111111111 0.1451 92 H 1.1465 -4.8397 0.6415 H 1 UNL111111111 0.1439 93 H -8.2634 1.7249 2.4422 H 1 UNL111111111 0.1540 94 H 3.8741 2.7269 3.8129 H 1 UNL111111111 0.1414 95 H 4.1667 0.5318 2.7363 H 1 UNL111111111 0.3438 96 H 0.7290 4.9334 -2.9507 H 1 UNL111111111 0.1448 97 H 1.9747 6.8724 -3.7339 H 1 UNL111111111 0.3380 98 H 2.1660 -5.9378 -1.3910 H 1 UNL111111111 0.1443 99 H -7.6529 -0.5203 0.9036 H 1 UNL111111111 0.1596 100 H -6.9103 -1.0057 2.4327 H 1 UNL111111111 0.1566 101 H 2.0630 4.0656 2.7273 H 1 UNL111111111 0.1370 102 H 2.1068 3.4854 -1.4112 H 1 UNL111111111 0.1601 103 H 3.9218 1.8942 -2.3161 H 1 UNL111111111 0.3169 104 H 4.5621 -6.3474 -1.0997 H 1 UNL111111111 0.1463 105 H -9.1054 -0.5002 3.6491 H 1 UNL111111111 0.1457 106 H 4.4999 3.8681 1.5187 H 1 UNL111111111 0.1345 107 H 3.5728 2.9493 0.2686 H 1 UNL111111111 0.1653 108 H 2.4352 3.4028 -4.1954 H 1 UNL111111111 0.1585 109 H 4.1232 3.8016 -3.6970 H 1 UNL111111111 0.1450 110 H 5.5145 -4.0541 -0.2122 H 1 UNL111111111 0.1588 111 H 4.3850 -4.2097 1.1362 H 1 UNL111111111 0.1568 112 H -10.9586 -1.5324 2.4463 H 1 UNL111111111 0.1475 113 H 5.3910 -6.6030 1.5505 H 1 UNL111111111 0.1462 114 H -10.7780 -0.9417 -0.0545 H 1 UNL111111111 0.1604 115 H -9.0861 -1.4171 -0.0278 H 1 UNL111111111 0.1496 116 H 7.7903 -6.2267 1.8863 H 1 UNL111111111 0.1463 117 H -9.6089 -3.7481 0.4723 H 1 UNL111111111 0.1444 118 H 8.5837 -4.7498 -0.0966 H 1 UNL111111111 0.1568 119 H 7.3087 -3.5959 0.3094 H 1 UNL111111111 0.1575 120 H -11.8322 -4.5704 -0.1594 H 1 UNL111111111 0.1450 121 H 8.4021 -3.7428 2.8030 H 1 UNL111111111 0.1479 122 H -13.7478 -3.1368 0.1544 H 1 UNL111111111 0.1510 123 H -12.7718 -1.6737 0.2652 H 1 UNL111111111 0.1577 124 H 10.5630 -2.6557 2.3568 H 1 UNL111111111 0.1476 125 H -12.0726 -2.2698 -2.2805 H 1 UNL111111111 0.1488 126 H 11.3302 -3.9820 0.1330 H 1 UNL111111111 0.1563 127 H 9.9275 -3.2008 -0.6121 H 1 UNL111111111 0.1576 128 H -14.2196 -2.0727 -3.4455 H 1 UNL111111111 0.1487 129 H 10.8964 -0.9274 0.3593 H 1 UNL111111111 0.1471 130 H -15.8140 -3.5035 -1.7700 H 1 UNL111111111 0.1578 131 H -15.4903 -2.1766 -0.6464 H 1 UNL111111111 0.1570 132 H 13.0843 -0.7512 -0.7385 H 1 UNL111111111 0.1477 133 H -16.1731 -0.6064 -2.7435 H 1 UNL111111111 0.1464 134 H 14.1662 -3.1459 -0.3099 H 1 UNL111111111 0.1564 135 H 12.7966 -3.7945 -1.2160 H 1 UNL111111111 0.1554 136 H -18.5422 -1.1628 -2.9775 H 1 UNL111111111 0.1424 137 H 13.4136 -2.0555 -3.1072 H 1 UNL111111111 0.1466 138 H -18.9797 -3.6333 -2.9294 H 1 UNL111111111 0.1434 139 H -17.7655 -3.8634 -1.6719 H 1 UNL111111111 0.1391 140 H 15.7090 -2.6363 -3.7243 H 1 UNL111111111 0.1422 141 H -19.1065 -2.3277 -0.1245 H 1 UNL111111111 0.1463 142 H -20.3535 -2.1982 -1.3689 H 1 UNL111111111 0.1431 143 H -20.0151 -3.7632 -0.6185 H 1 UNL111111111 0.1403 144 H 17.2117 -2.9363 -1.7295 H 1 UNL111111111 0.1428 145 H 15.9213 -3.7320 -0.8302 H 1 UNL111111111 0.1398 146 H 15.8317 -5.5615 -2.6173 H 1 UNL111111111 0.1467 147 H 17.1954 -4.7945 -3.4399 H 1 UNL111111111 0.1428 148 H 17.4050 -5.4642 -1.8165 H 1 UNL111111111 0.1400 @BOND 1 1 2 2 2 1 8 1 3 1 9 1 4 3 4 2 5 3 10 1 6 3 16 1 7 5 11 1 8 5 24 1 9 5 40 1 10 5 69 1 11 6 13 1 12 6 34 1 13 6 42 1 14 6 70 1 15 7 8 1 16 7 15 1 17 7 71 1 18 7 72 1 19 9 17 1 20 9 73 1 21 9 74 1 22 10 18 1 23 10 75 1 24 10 76 1 25 11 12 1 26 11 19 1 27 11 77 1 28 12 78 1 29 13 14 1 30 13 21 1 31 13 79 1 32 14 80 1 33 15 16 1 34 15 23 1 35 15 81 1 36 17 25 1 37 17 82 1 38 17 83 1 39 18 26 2 40 18 84 1 41 19 20 1 42 19 27 1 43 19 85 1 44 20 86 1 45 21 22 1 46 21 29 1 47 21 87 1 48 22 88 1 49 23 24 1 50 23 89 1 51 23 90 1 52 25 31 1 53 25 91 1 54 25 92 1 55 26 32 1 56 26 93 1 57 27 28 1 58 27 33 1 59 27 94 1 60 28 95 1 61 29 30 1 62 29 35 1 63 29 96 1 64 30 97 1 65 31 37 2 66 31 98 1 67 32 38 1 68 32 99 1 69 32 100 1 70 33 39 1 71 33 40 1 72 33 101 1 73 34 39 1 74 35 41 1 75 35 42 1 76 35 102 1 77 36 41 1 78 36 103 1 79 37 43 1 80 37 104 1 81 38 44 2 82 38 105 1 83 39 106 1 84 39 107 1 85 41 108 1 86 41 109 1 87 43 45 1 88 43 110 1 89 43 111 1 90 44 46 1 91 44 112 1 92 45 47 2 93 45 113 1 94 46 48 1 95 46 114 1 96 46 115 1 97 47 49 1 98 47 116 1 99 48 50 2 100 48 117 1 101 49 51 1 102 49 118 1 103 49 119 1 104 50 52 1 105 50 120 1 106 51 53 2 107 51 121 1 108 52 54 1 109 52 122 1 110 52 123 1 111 53 55 1 112 53 124 1 113 54 56 2 114 54 125 1 115 55 57 1 116 55 126 1 117 55 127 1 118 56 58 1 119 56 128 1 120 57 59 2 121 57 129 1 122 58 60 1 123 58 130 1 124 58 131 1 125 59 61 1 126 59 132 1 127 60 62 2 128 60 133 1 129 61 63 1 130 61 134 1 131 61 135 1 132 62 64 1 133 62 136 1 134 63 65 2 135 63 137 1 136 64 66 1 137 64 138 1 138 64 139 1 139 65 67 1 140 65 140 1 141 66 141 1 142 66 142 1 143 66 143 1 144 67 68 1 145 67 144 1 146 67 145 1 147 68 146 1 148 68 147 1 149 68 148 1