@MOLECULE (15z)-n-{(2s,3r,4e)-3-hydroxy-1-[(3-o-sulfo-beta-d-galactopyranosyl)oxy]-4-octadecen-2-yl}-15-tetracosenamide 152 152 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2360 18.0540 0.8566 C.3 1 UNL1111111111 -0.4398 2 C 4.7073 16.7004 1.3891 C.3 1 UNL1111111111 -0.2510 3 C 4.5384 15.6040 0.3288 C.3 1 UNL1111111111 -0.2723 4 C 5.0079 14.2461 0.8671 C.3 1 UNL1111111111 -0.2745 5 C 4.8335 13.1563 -0.1981 C.3 1 UNL1111111111 -0.2724 6 C 5.2994 11.7933 0.3304 C.3 1 UNL1111111111 -0.2715 7 C 5.1213 10.7123 -0.7437 C.3 1 UNL1111111111 -0.2731 8 C 5.5931 9.3443 -0.2333 C.3 1 UNL1111111111 -0.2724 9 C 5.4155 8.2747 -1.3197 C.3 1 UNL1111111111 -0.2729 10 C 5.8953 6.9038 -0.8257 C.3 1 UNL1111111111 -0.2724 11 C 5.7004 5.8344 -1.9097 C.3 1 UNL1111111111 -0.2729 12 C 6.2090 4.4726 -1.4216 C.3 1 UNL1111111111 -0.2617 13 C 5.9823 3.3854 -2.4865 C.3 1 UNL1111111111 -0.2882 14 C 6.5353 2.0889 -1.9889 C.2 1 UNL1111111111 -0.1141 15 C 5.7601 1.0801 -1.5848 C.2 1 UNL1111111111 -0.2597 16 C 6.3119 -0.1841 -1.0056 C.3 1 UNL1111111111 0.1351 17 O 7.6085 -0.0005 -0.4788 O.3 1 UNL1111111111 -0.5512 18 C 5.3994 -0.6951 0.1563 C.3 1 UNL1111111111 0.0129 19 C 6.0929 -1.8386 0.9263 C.3 1 UNL1111111111 -0.0538 20 O 5.8936 -3.0093 0.1323 O.3 1 UNL1111111111 -0.4467 21 C 6.2350 -4.1996 0.7888 C.3 1 UNL1111111111 0.2686 22 C 6.1320 -5.2661 -0.3270 C.3 1 UNL1111111111 0.0503 23 O 4.7890 -5.7127 -0.3765 O.3 1 UNL1111111111 -0.5580 24 O 7.5621 -4.0307 1.2541 O.3 1 UNL1111111111 -0.4679 25 C 8.1452 -5.2186 1.7718 C.3 1 UNL1111111111 0.0069 26 C 9.5013 -4.7432 2.3159 C.3 1 UNL1111111111 -0.0115 27 O 9.2948 -3.9484 3.4602 O.3 1 UNL1111111111 -0.5349 28 C 8.3359 -6.1949 0.5978 C.3 1 UNL1111111111 0.0456 29 O 9.1725 -5.6131 -0.3615 O.3 1 UNL1111111111 -0.5059 30 C 6.9499 -6.5295 -0.0022 C.3 1 UNL1111111111 0.1225 31 O 7.1289 -7.1247 -1.2663 O.3 1 UNL1111111111 -0.7216 32 S 7.4371 -8.7530 -1.3898 S.O2 1 UNL1111111111 2.5520 33 O 5.8558 -9.1758 -1.5437 O.3 1 UNL1111111111 -0.8163 34 O 8.1219 -9.0205 -2.6089 O.2 1 UNL1111111111 -0.8135 35 O 7.9126 -9.1896 -0.1095 O.2 1 UNL1111111111 -0.8924 36 N 4.1199 -1.1425 -0.3922 N.am 1 UNL1111111111 -0.6108 37 C 2.9393 -0.5424 0.0142 C.2 1 UNL1111111111 0.5890 38 O 2.9658 0.4191 0.7547 O.2 1 UNL1111111111 -0.5350 39 C 1.6684 -1.1162 -0.5705 C.3 1 UNL1111111111 -0.3576 40 C 0.5369 -0.9721 0.4540 C.3 1 UNL1111111111 -0.2550 41 C -0.8140 -1.3787 -0.1453 C.3 1 UNL1111111111 -0.2724 42 C -1.9284 -1.2045 0.8963 C.3 1 UNL1111111111 -0.2705 43 C -3.3038 -1.5075 0.2887 C.3 1 UNL1111111111 -0.2751 44 C -4.4088 -1.3477 1.3417 C.3 1 UNL1111111111 -0.2720 45 C -5.7888 -1.6190 0.7286 C.3 1 UNL1111111111 -0.2735 46 C -6.8899 -1.4750 1.7871 C.3 1 UNL1111111111 -0.2725 47 C -8.2677 -1.7795 1.1850 C.3 1 UNL1111111111 -0.2728 48 C -9.3683 -1.6104 2.2405 C.3 1 UNL1111111111 -0.2717 49 C -10.7428 -1.9552 1.6538 C.3 1 UNL1111111111 -0.2730 50 C -11.8464 -1.7504 2.6989 C.3 1 UNL1111111111 -0.2645 51 C -13.2172 -2.1285 2.1152 C.3 1 UNL1111111111 -0.2777 52 C -14.2966 -1.8672 3.1140 C.2 1 UNL1111111111 -0.1669 53 C -15.3502 -1.0649 2.9356 C.2 1 UNL1111111111 -0.1664 54 C -15.6427 -0.2633 1.7098 C.3 1 UNL1111111111 -0.2780 55 C -16.9829 -0.7022 1.0985 C.3 1 UNL1111111111 -0.2643 56 C -17.2582 0.0645 -0.1999 C.3 1 UNL1111111111 -0.2722 57 C -18.6164 -0.3373 -0.7887 C.3 1 UNL1111111111 -0.2713 58 C -18.8622 0.3923 -2.1151 C.3 1 UNL1111111111 -0.2750 59 C -20.2343 0.0277 -2.6943 C.3 1 UNL1111111111 -0.2724 60 C -20.4584 0.7322 -4.0392 C.3 1 UNL1111111111 -0.2511 61 C -21.8373 0.3937 -4.6059 C.3 1 UNL1111111111 -0.4398 62 H 3.1782 18.0260 0.5720 H 1 UNL1111111111 0.1422 63 H 4.3532 18.8397 1.6110 H 1 UNL1111111111 0.1400 64 H 4.8079 18.3582 -0.0269 H 1 UNL1111111111 0.1422 65 H 5.7671 16.7651 1.7003 H 1 UNL1111111111 0.1336 66 H 4.1386 16.4353 2.3003 H 1 UNL1111111111 0.1336 67 H 3.4798 15.5424 0.0152 H 1 UNL1111111111 0.1364 68 H 5.1083 15.8682 -0.5813 H 1 UNL1111111111 0.1363 69 H 6.0674 14.3070 1.1779 H 1 UNL1111111111 0.1363 70 H 4.4389 13.9812 1.7775 H 1 UNL1111111111 0.1364 71 H 3.7737 13.0987 -0.5092 H 1 UNL1111111111 0.1364 72 H 5.4026 13.4240 -1.1079 H 1 UNL1111111111 0.1363 73 H 6.3590 11.8490 0.6410 H 1 UNL1111111111 0.1364 74 H 4.7299 11.5237 1.2391 H 1 UNL1111111111 0.1366 75 H 4.0597 10.6553 -1.0486 H 1 UNL1111111111 0.1364 76 H 5.6843 10.9901 -1.6544 H 1 UNL1111111111 0.1362 77 H 6.6534 9.3997 0.0749 H 1 UNL1111111111 0.1363 78 H 5.0272 9.0619 0.6737 H 1 UNL1111111111 0.1372 79 H 4.3529 8.2169 -1.6211 H 1 UNL1111111111 0.1369 80 H 5.9741 8.5650 -2.2289 H 1 UNL1111111111 0.1357 81 H 6.9607 6.9591 -0.5350 H 1 UNL1111111111 0.1361 82 H 5.3446 6.6176 0.0899 H 1 UNL1111111111 0.1388 83 H 4.6307 5.7651 -2.1823 H 1 UNL1111111111 0.1383 84 H 6.2315 6.1305 -2.8331 H 1 UNL1111111111 0.1359 85 H 7.2836 4.5383 -1.1694 H 1 UNL1111111111 0.1365 86 H 5.6908 4.1880 -0.4853 H 1 UNL1111111111 0.1445 87 H 4.9015 3.3077 -2.7192 H 1 UNL1111111111 0.1478 88 H 6.4716 3.6740 -3.4384 H 1 UNL1111111111 0.1474 89 H 7.6245 2.0312 -1.9631 H 1 UNL1111111111 0.1517 90 H 4.6725 1.1277 -1.6319 H 1 UNL1111111111 0.1680 91 H 6.4723 -0.9753 -1.7746 H 1 UNL1111111111 0.1606 92 H 7.6620 0.8185 0.0552 H 1 UNL1111111111 0.3171 93 H 5.2269 0.1584 0.8737 H 1 UNL1111111111 0.1828 94 H 7.1832 -1.6621 1.0210 H 1 UNL1111111111 0.1660 95 H 5.6452 -1.9868 1.9230 H 1 UNL1111111111 0.1269 96 H 5.5639 -4.3830 1.6540 H 1 UNL1111111111 0.1267 97 H 6.4142 -4.8485 -1.3227 H 1 UNL1111111111 0.1723 98 H 4.1932 -4.9559 -0.5585 H 1 UNL1111111111 0.3281 99 H 7.5081 -5.6300 2.5824 H 1 UNL1111111111 0.1441 100 H 10.1139 -5.5889 2.6811 H 1 UNL1111111111 0.1547 101 H 10.0690 -4.1714 1.5575 H 1 UNL1111111111 0.1454 102 H 8.7825 -3.1479 3.2159 H 1 UNL1111111111 0.3225 103 H 8.8835 -7.1240 0.8942 H 1 UNL1111111111 0.1877 104 H 8.8208 -4.7290 -0.6260 H 1 UNL1111111111 0.3284 105 H 6.3688 -7.2031 0.6745 H 1 UNL1111111111 0.1521 106 H 5.2152 -8.4412 -1.5144 H 1 UNL1111111111 0.3983 107 H 4.1405 -2.0065 -0.9050 H 1 UNL1111111111 0.3150 108 H 1.4197 -0.5526 -1.4958 H 1 UNL1111111111 0.1746 109 H 1.7800 -2.1714 -0.8771 H 1 UNL1111111111 0.1516 110 H 0.7579 -1.5785 1.3523 H 1 UNL1111111111 0.1419 111 H 0.4939 0.0794 0.8125 H 1 UNL1111111111 0.1657 112 H -1.0341 -0.7652 -1.0391 H 1 UNL1111111111 0.1382 113 H -0.7824 -2.4269 -0.4944 H 1 UNL1111111111 0.1344 114 H -1.7428 -1.8664 1.7627 H 1 UNL1111111111 0.1369 115 H -1.9139 -0.1724 1.2959 H 1 UNL1111111111 0.1415 116 H -3.4972 -0.8336 -0.5666 H 1 UNL1111111111 0.1369 117 H -3.3201 -2.5329 -0.1237 H 1 UNL1111111111 0.1349 118 H -4.2283 -2.0371 2.1875 H 1 UNL1111111111 0.1366 119 H -4.3796 -0.3286 1.7705 H 1 UNL1111111111 0.1381 120 H -5.9757 -0.9217 -0.1092 H 1 UNL1111111111 0.1366 121 H -5.8155 -2.6337 0.2903 H 1 UNL1111111111 0.1360 122 H -6.6905 -2.1553 2.6360 H 1 UNL1111111111 0.1365 123 H -6.8779 -0.4526 2.2085 H 1 UNL1111111111 0.1372 124 H -8.4623 -1.1123 0.3247 H 1 UNL1111111111 0.1365 125 H -8.2847 -2.8083 0.7804 H 1 UNL1111111111 0.1360 126 H -9.1582 -2.2543 3.1147 H 1 UNL1111111111 0.1364 127 H -9.3688 -0.5723 2.6219 H 1 UNL1111111111 0.1372 128 H -10.9432 -1.3276 0.7653 H 1 UNL1111111111 0.1367 129 H -10.7491 -3.0012 1.2952 H 1 UNL1111111111 0.1364 130 H -11.6376 -2.3545 3.6009 H 1 UNL1111111111 0.1368 131 H -11.8604 -0.6969 3.0364 H 1 UNL1111111111 0.1408 132 H -13.3868 -1.5760 1.1697 H 1 UNL1111111111 0.1445 133 H -13.2268 -3.2016 1.8313 H 1 UNL1111111111 0.1457 134 H -14.1659 -2.4062 4.0540 H 1 UNL1111111111 0.1405 135 H -16.0945 -0.9478 3.7253 H 1 UNL1111111111 0.1406 136 H -15.6781 0.8151 1.9700 H 1 UNL1111111111 0.1453 137 H -14.8387 -0.3537 0.9525 H 1 UNL1111111111 0.1441 138 H -16.9663 -1.7907 0.9019 H 1 UNL1111111111 0.1408 139 H -17.8029 -0.5382 1.8217 H 1 UNL1111111111 0.1371 140 H -17.2353 1.1538 -0.0102 H 1 UNL1111111111 0.1364 141 H -16.4543 -0.1320 -0.9340 H 1 UNL1111111111 0.1364 142 H -18.6551 -1.4313 -0.9456 H 1 UNL1111111111 0.1371 143 H -19.4250 -0.1055 -0.0709 H 1 UNL1111111111 0.1365 144 H -18.7951 1.4858 -1.9637 H 1 UNL1111111111 0.1361 145 H -18.0659 0.1368 -2.8390 H 1 UNL1111111111 0.1361 146 H -20.3146 -1.0674 -2.8240 H 1 UNL1111111111 0.1366 147 H -21.0340 0.3068 -1.9835 H 1 UNL1111111111 0.1366 148 H -20.3592 1.8269 -3.9145 H 1 UNL1111111111 0.1335 149 H -19.6703 0.4367 -4.7573 H 1 UNL1111111111 0.1334 150 H -21.9524 -0.6849 -4.7605 H 1 UNL1111111111 0.1424 151 H -22.6379 0.7175 -3.9316 H 1 UNL1111111111 0.1423 152 H -22.0025 0.8846 -5.5710 H 1 UNL1111111111 0.1400 @BOND 1 1 2 1 2 1 62 1 3 1 63 1 4 1 64 1 5 2 3 1 6 2 65 1 7 2 66 1 8 3 4 1 9 3 67 1 10 3 68 1 11 4 5 1 12 4 69 1 13 4 70 1 14 5 6 1 15 5 71 1 16 5 72 1 17 6 7 1 18 6 73 1 19 6 74 1 20 7 8 1 21 7 75 1 22 7 76 1 23 8 9 1 24 8 77 1 25 8 78 1 26 9 10 1 27 9 79 1 28 9 80 1 29 10 11 1 30 10 81 1 31 10 82 1 32 11 12 1 33 11 83 1 34 11 84 1 35 12 13 1 36 12 85 1 37 12 86 1 38 13 14 1 39 13 87 1 40 13 88 1 41 14 15 2 42 14 89 1 43 15 16 1 44 15 90 1 45 16 17 1 46 16 18 1 47 16 91 1 48 17 92 1 49 18 19 1 50 18 36 1 51 18 93 1 52 19 20 1 53 19 94 1 54 19 95 1 55 20 21 1 56 21 22 1 57 21 24 1 58 21 96 1 59 22 23 1 60 22 30 1 61 22 97 1 62 23 98 1 63 24 25 1 64 25 26 1 65 25 28 1 66 25 99 1 67 26 27 1 68 26 100 1 69 26 101 1 70 27 102 1 71 28 29 1 72 28 30 1 73 28 103 1 74 29 104 1 75 30 31 1 76 30 105 1 77 31 32 1 78 32 33 1 79 32 34 2 80 32 35 2 81 33 106 1 82 36 37 am 83 36 107 1 84 37 38 2 85 37 39 1 86 39 40 1 87 39 108 1 88 39 109 1 89 40 41 1 90 40 110 1 91 40 111 1 92 41 42 1 93 41 112 1 94 41 113 1 95 42 43 1 96 42 114 1 97 42 115 1 98 43 44 1 99 43 116 1 100 43 117 1 101 44 45 1 102 44 118 1 103 44 119 1 104 45 46 1 105 45 120 1 106 45 121 1 107 46 47 1 108 46 122 1 109 46 123 1 110 47 48 1 111 47 124 1 112 47 125 1 113 48 49 1 114 48 126 1 115 48 127 1 116 49 50 1 117 49 128 1 118 49 129 1 119 50 51 1 120 50 130 1 121 50 131 1 122 51 52 1 123 51 132 1 124 51 133 1 125 52 53 2 126 52 134 1 127 53 54 1 128 53 135 1 129 54 55 1 130 54 136 1 131 54 137 1 132 55 56 1 133 55 138 1 134 55 139 1 135 56 57 1 136 56 140 1 137 56 141 1 138 57 58 1 139 57 142 1 140 57 143 1 141 58 59 1 142 58 144 1 143 58 145 1 144 59 60 1 145 59 146 1 146 59 147 1 147 60 61 1 148 60 148 1 149 60 149 1 150 61 150 1 151 61 151 1 152 61 152 1