@MOLECULE ceramide (d18:1/18:0) 111 110 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3763 3.4365 -1.1914 O.2 1 UNL1111111111 -0.5732 2 C -0.4436 3.2768 0.0169 C.2 1 UNL1111111111 0.6032 3 N 0.6990 3.1501 0.7750 N.am 1 UNL1111111111 -0.6151 4 CA 2.0303 3.1911 0.1533 C.3 1 UNL1111111111 -0.0176 5 C 2.3738 4.6178 -0.3384 C.3 1 UNL1111111111 -0.0234 6 O 1.8994 4.8016 -1.6480 O.3 1 UNL1111111111 -0.5685 7 C 3.0486 2.6669 1.2038 C.3 1 UNL1111111111 0.1236 8 C 4.4523 2.7069 0.6933 C.2 1 UNL1111111111 -0.2639 9 C 4.8723 1.9560 -0.3281 C.2 1 UNL1111111111 -0.1008 10 C 6.2802 1.9869 -0.8263 C.3 1 UNL1111111111 -0.2843 11 C 7.0191 0.7222 -0.3593 C.3 1 UNL1111111111 -0.2632 12 C 8.4809 0.7464 -0.8207 C.3 1 UNL1111111111 -0.2765 13 C 9.2458 -0.4563 -0.2536 C.3 1 UNL1111111111 -0.2728 14 C 10.7126 -0.4277 -0.7016 C.3 1 UNL1111111111 -0.2723 15 C 11.4962 -1.5802 -0.0608 C.3 1 UNL1111111111 -0.2728 16 C 12.9673 -1.5439 -0.4940 C.3 1 UNL1111111111 -0.2727 17 C 13.7550 -2.6808 0.1694 C.3 1 UNL1111111111 -0.2717 18 C 15.2275 -2.6420 -0.2585 C.3 1 UNL1111111111 -0.2722 19 C 16.0167 -3.7757 0.4089 C.3 1 UNL1111111111 -0.2746 20 C 17.4855 -3.7447 -0.0319 C.3 1 UNL1111111111 -0.2722 21 C 18.2797 -4.8770 0.6331 C.3 1 UNL1111111111 -0.2510 22 C 19.7417 -4.8517 0.1864 C.3 1 UNL1111111111 -0.4398 23 O 2.9027 3.4129 2.3939 O.3 1 UNL1111111111 -0.5597 24 C -1.7538 3.1847 0.7622 C.3 1 UNL1111111111 -0.3587 25 C -2.7676 2.4142 -0.0924 C.3 1 UNL1111111111 -0.2494 26 C -4.1284 2.3510 0.6088 C.3 1 UNL1111111111 -0.2721 27 C -5.1338 1.5646 -0.2427 C.3 1 UNL1111111111 -0.2703 28 C -6.4968 1.4948 0.4571 C.3 1 UNL1111111111 -0.2753 29 C -7.4994 0.6902 -0.3804 C.3 1 UNL1111111111 -0.2723 30 C -8.8514 0.5962 0.3381 C.3 1 UNL1111111111 -0.2736 31 C -9.8493 -0.2340 -0.4801 C.3 1 UNL1111111111 -0.2722 32 C -11.1796 -0.3675 0.2717 C.3 1 UNL1111111111 -0.2729 33 C -12.1849 -1.2044 -0.5302 C.3 1 UNL1111111111 -0.2723 34 C -13.4963 -1.3540 0.2515 C.3 1 UNL1111111111 -0.2730 35 C -14.5119 -2.2000 -0.5268 C.3 1 UNL1111111111 -0.2715 36 C -15.8108 -2.3450 0.2769 C.3 1 UNL1111111111 -0.2724 37 C -16.8288 -3.2122 -0.4741 C.3 1 UNL1111111111 -0.2745 38 C -18.1178 -3.3573 0.3451 C.3 1 UNL1111111111 -0.2723 39 C -19.1318 -4.2496 -0.3827 C.3 1 UNL1111111111 -0.2510 40 C -20.4126 -4.3999 0.4385 C.3 1 UNL1111111111 -0.4398 41 H -20.8935 -3.4307 0.6111 H 1 UNL1111111111 0.1422 42 H -20.2101 -4.8465 1.4183 H 1 UNL1111111111 0.1422 43 H -21.1388 -5.0418 -0.0720 H 1 UNL1111111111 0.1399 44 H -19.3671 -3.8232 -1.3759 H 1 UNL1111111111 0.1336 45 H -18.6890 -5.2446 -0.5772 H 1 UNL1111111111 0.1335 46 H -18.5598 -2.3618 0.5357 H 1 UNL1111111111 0.1363 47 H -17.8886 -3.7820 1.3401 H 1 UNL1111111111 0.1364 48 H -17.0538 -2.7666 -1.4605 H 1 UNL1111111111 0.1364 49 H -16.3973 -4.2089 -0.6823 H 1 UNL1111111111 0.1364 50 H -16.2423 -1.3471 0.4802 H 1 UNL1111111111 0.1363 51 H -15.5944 -2.7895 1.2665 H 1 UNL1111111111 0.1363 52 H -14.7217 -1.7362 -1.5082 H 1 UNL1111111111 0.1365 53 H -14.0874 -3.1970 -0.7463 H 1 UNL1111111111 0.1364 54 H -13.2969 -1.8171 1.2362 H 1 UNL1111111111 0.1362 55 H -13.9228 -0.3563 0.4664 H 1 UNL1111111111 0.1363 56 H -11.7591 -2.2003 -0.7528 H 1 UNL1111111111 0.1365 57 H -12.3778 -0.7308 -1.5104 H 1 UNL1111111111 0.1366 58 H -11.6007 0.6348 0.4754 H 1 UNL1111111111 0.1363 59 H -11.0080 -0.8312 1.2613 H 1 UNL1111111111 0.1361 60 H -10.0155 0.2362 -1.4669 H 1 UNL1111111111 0.1370 61 H -9.4294 -1.2357 -0.6877 H 1 UNL1111111111 0.1366 62 H -8.7163 0.1446 1.3387 H 1 UNL1111111111 0.1359 63 H -9.2579 1.6094 0.5150 H 1 UNL1111111111 0.1363 64 H -7.6292 1.1610 -1.3727 H 1 UNL1111111111 0.1380 65 H -7.1030 -0.3238 -0.5749 H 1 UNL1111111111 0.1368 66 H -6.3857 1.0356 1.4570 H 1 UNL1111111111 0.1348 67 H -6.8853 2.5152 0.6333 H 1 UNL1111111111 0.1364 68 H -5.2417 2.0382 -1.2369 H 1 UNL1111111111 0.1411 69 H -4.7531 0.5437 -0.4333 H 1 UNL1111111111 0.1376 70 H -4.5100 3.3729 0.7938 H 1 UNL1111111111 0.1381 71 H -4.0258 1.8785 1.6033 H 1 UNL1111111111 0.1344 72 H -2.8656 2.9000 -1.0864 H 1 UNL1111111111 0.1647 73 H -2.3932 1.3940 -0.3027 H 1 UNL1111111111 0.1446 74 H -2.1252 4.2133 0.9596 H 1 UNL1111111111 0.1735 75 H -1.6424 2.7025 1.7519 H 1 UNL1111111111 0.1584 76 H 0.6832 3.1398 1.7864 H 1 UNL1111111111 0.3273 77 HA 2.0352 2.5072 -0.7421 H 1 UNL1111111111 0.1760 78 H1 1.9368 5.3971 0.3097 H 1 UNL1111111111 0.1202 79 H2 3.4645 4.7749 -0.4320 H 1 UNL1111111111 0.1436 80 H 0.9966 4.3999 -1.7344 H 1 UNL1111111111 0.3577 81 H 2.7659 1.6398 1.5500 H 1 UNL1111111111 0.1606 82 H 3.2284 4.3288 2.2882 H 1 UNL1111111111 0.3204 83 H 5.1177 3.3764 1.2362 H 1 UNL1111111111 0.1633 84 H 4.2118 1.2691 -0.8581 H 1 UNL1111111111 0.1473 85 H 6.2945 2.0505 -1.9342 H 1 UNL1111111111 0.1532 86 H 6.8184 2.8893 -0.4738 H 1 UNL1111111111 0.1469 87 H 6.9702 0.6477 0.7441 H 1 UNL1111111111 0.1416 88 H 6.5127 -0.1812 -0.7469 H 1 UNL1111111111 0.1388 89 H 8.9666 1.6865 -0.4978 H 1 UNL1111111111 0.1379 90 H 8.5322 0.7427 -1.9255 H 1 UNL1111111111 0.1383 91 H 8.7687 -1.3992 -0.5797 H 1 UNL1111111111 0.1368 92 H 9.1884 -0.4535 0.8513 H 1 UNL1111111111 0.1372 93 H 11.1738 0.5398 -0.4284 H 1 UNL1111111111 0.1369 94 H 10.7743 -0.4930 -1.8038 H 1 UNL1111111111 0.1368 95 H 11.4253 -1.5191 1.0413 H 1 UNL1111111111 0.1367 96 H 11.0426 -2.5491 -0.3409 H 1 UNL1111111111 0.1365 97 H 13.0404 -1.6236 -1.5946 H 1 UNL1111111111 0.1367 98 H 13.4164 -0.5683 -0.2299 H 1 UNL1111111111 0.1366 99 H 13.6786 -2.6027 1.2699 H 1 UNL1111111111 0.1364 100 H 13.3088 -3.6568 -0.0975 H 1 UNL1111111111 0.1364 101 H 15.3044 -2.7236 -1.3587 H 1 UNL1111111111 0.1366 102 H 15.6734 -1.6648 0.0051 H 1 UNL1111111111 0.1365 103 H 15.9492 -3.6875 1.5091 H 1 UNL1111111111 0.1362 104 H 15.5649 -4.7526 0.1544 H 1 UNL1111111111 0.1363 105 H 17.9372 -2.7678 0.2219 H 1 UNL1111111111 0.1364 106 H 17.5532 -3.8324 -1.1321 H 1 UNL1111111111 0.1366 107 H 18.2193 -4.7859 1.7340 H 1 UNL1111111111 0.1335 108 H 17.8253 -5.8545 0.3845 H 1 UNL1111111111 0.1336 109 H 20.2237 -3.9030 0.4474 H 1 UNL1111111111 0.1423 110 H 20.3162 -5.6546 0.6612 H 1 UNL1111111111 0.1400 111 H 19.8310 -4.9795 -0.8982 H 1 UNL1111111111 0.1423 @BOND 1 1 2 2 2 2 24 1 3 2 3 am 4 3 4 1 5 3 76 1 6 4 5 1 7 4 7 1 8 4 77 1 9 5 6 1 10 5 78 1 11 5 79 1 12 6 80 1 13 7 23 1 14 7 8 1 15 7 81 1 16 8 9 2 17 8 83 1 18 9 10 1 19 9 84 1 20 10 11 1 21 10 85 1 22 10 86 1 23 11 12 1 24 11 87 1 25 11 88 1 26 12 13 1 27 12 89 1 28 12 90 1 29 13 14 1 30 13 91 1 31 13 92 1 32 14 15 1 33 14 93 1 34 14 94 1 35 15 16 1 36 15 95 1 37 15 96 1 38 16 17 1 39 16 97 1 40 16 98 1 41 17 18 1 42 17 99 1 43 17 100 1 44 18 19 1 45 18 101 1 46 18 102 1 47 19 20 1 48 19 103 1 49 19 104 1 50 20 21 1 51 20 105 1 52 20 106 1 53 21 22 1 54 21 107 1 55 21 108 1 56 22 109 1 57 22 110 1 58 22 111 1 59 23 82 1 60 24 25 1 61 24 74 1 62 24 75 1 63 25 26 1 64 25 72 1 65 25 73 1 66 26 27 1 67 26 70 1 68 26 71 1 69 27 28 1 70 27 68 1 71 27 69 1 72 28 29 1 73 28 66 1 74 28 67 1 75 29 30 1 76 29 64 1 77 29 65 1 78 30 31 1 79 30 62 1 80 30 63 1 81 31 32 1 82 31 60 1 83 31 61 1 84 32 33 1 85 32 58 1 86 32 59 1 87 33 34 1 88 33 56 1 89 33 57 1 90 34 35 1 91 34 54 1 92 34 55 1 93 35 36 1 94 35 52 1 95 35 53 1 96 36 37 1 97 36 50 1 98 36 51 1 99 37 38 1 100 37 48 1 101 37 49 1 102 38 39 1 103 38 46 1 104 38 47 1 105 39 40 1 106 39 44 1 107 39 45 1 108 40 41 1 109 40 42 1 110 40 43 1