@MOLECULE (3r,4s,6s,8s,10r,12r,14r,15r,16r,17e,19e,21e,23e,25e,27s,28r)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one 105 105 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.1756 0.0580 0.4136 C.3 1 UNL111 -0.3017 2 C -2.5830 -1.2115 1.0585 C.3 1 UNL111 0.1850 3 C -3.5830 -0.1355 -1.0677 C.3 1 UNL111 0.1989 4 C -6.2474 1.9301 1.2996 C.3 1 UNL111 0.1131 5 C -0.5880 -2.7468 1.2015 C.3 1 UNL111 0.1913 6 C -5.7631 3.3902 1.5463 C.3 1 UNL111 0.0998 7 C 1.2116 -4.5165 1.2033 C.3 1 UNL111 0.1711 8 C 7.3001 0.8517 -1.1859 C.3 1 UNL111 0.0534 9 C 7.3497 2.4077 -1.2030 C.3 1 UNL111 0.0910 10 C 6.0912 0.3298 -0.3715 C.3 1 UNL111 0.1567 11 C 3.6251 -3.7182 1.2666 C.3 1 UNL111 0.1809 12 C 4.8107 -1.6555 0.4418 C.3 1 UNL111 0.1817 13 C -4.8531 -0.9616 -1.2731 C.3 1 UNL111 -0.3386 14 C -5.1043 -1.1830 -2.7679 C.3 1 UNL111 -0.2658 15 C -6.3769 -2.0117 -2.9804 C.3 1 UNL111 -0.2691 16 C -6.6018 -2.2943 -4.4718 C.3 1 UNL111 -0.2513 17 C -7.4484 1.8771 0.3687 C.3 1 UNL111 -0.4712 18 C 5.7282 2.9836 -3.0383 C.3 1 UNL111 -0.4601 19 C -7.8697 -3.1214 -4.6861 C.3 1 UNL111 -0.4414 20 H -3.1830 -3.0717 1.2164 H 1 UNL111 0.3544 21 H -4.4881 1.6109 -1.2425 H 1 UNL111 0.3336 22 H -1.2259 -4.6332 1.0305 H 1 UNL111 0.3599 23 H -6.3277 3.4947 3.4502 H 1 UNL111 0.3170 24 H 0.5467 -6.4056 1.1766 H 1 UNL111 0.3270 25 H 7.8210 0.6200 -3.0834 H 1 UNL111 0.3213 26 H 7.3251 2.3218 0.7706 H 1 UNL111 0.3490 27 H 6.1885 -0.0120 1.5893 H 1 UNL111 0.3743 28 H 4.4237 -4.6341 2.8555 H 1 UNL111 0.3244 29 H 5.6438 -2.5050 2.0497 H 1 UNL111 0.3581 30 O -4.3306 0.4902 2.5049 O.2 1 UNL111 -0.5143 31 C -1.3144 -1.7028 0.3385 C.3 1 UNL111 -0.3973 32 C 0.6695 -3.2722 0.4887 C.3 1 UNL111 -0.3877 33 C 2.6677 -4.8414 0.8507 C.3 1 UNL111 -0.4151 34 C 5.9322 -1.1855 -0.4934 C.3 1 UNL111 -0.3962 35 C 4.3083 -3.0543 0.0654 C.3 1 UNL111 -0.3811 36 O -3.5871 -2.1991 0.9836 O.3 1 UNL111 -0.5783 37 O -3.7257 1.1451 -1.6470 O.3 1 UNL111 -0.5815 38 O -1.4908 -3.7999 1.4797 O.3 1 UNL111 -0.6113 39 O -6.5365 3.9267 2.5962 O.3 1 UNL111 -0.5426 40 O 0.3873 -5.5681 0.7027 O.3 1 UNL111 -0.5858 41 O 7.0994 0.3390 -2.4876 O.3 1 UNL111 -0.5616 42 O 7.7795 2.8424 0.0633 O.3 1 UNL111 -0.5475 43 O 6.3506 0.7299 0.9608 O.3 1 UNL111 -0.6261 44 O 4.7169 -4.2654 2.0020 O.3 1 UNL111 -0.5878 45 O 5.3102 -1.6242 1.7670 O.3 1 UNL111 -0.6110 46 C -4.2777 0.5642 1.3049 C.2 1 UNL111 0.6406 47 C 6.0057 2.9851 -1.5760 C.2 1 UNL111 -0.0005 48 O -5.2202 1.2375 0.5879 O.3 1 UNL111 -0.4761 49 C -4.3039 3.4128 1.8731 C.2 1 UNL111 -0.1991 50 C -3.3609 3.5014 0.9252 C.2 1 UNL111 -0.1537 51 C 5.1389 3.3770 -0.6300 C.2 1 UNL111 -0.2102 52 C -1.9427 3.4023 1.2278 C.2 1 UNL111 -0.1669 53 C 3.7559 3.7423 -0.8889 C.2 1 UNL111 -0.1137 54 C -1.0052 3.4119 0.2630 C.2 1 UNL111 -0.1428 55 C 2.7769 3.3736 -0.0430 C.2 1 UNL111 -0.1920 56 C 0.4078 3.2479 0.5528 C.2 1 UNL111 -0.1764 57 C 1.3704 3.5998 -0.3191 C.2 1 UNL111 -0.1365 58 H -2.3809 0.8636 0.4213 H 1 UNL111 0.1971 59 H 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0.1660 81 H 2.7455 -5.0612 -0.2328 H 1 UNL111 0.1753 82 H 8.1548 2.7794 -1.8779 H 1 UNL111 0.1444 83 H 5.1491 0.8528 -0.6626 H 1 UNL111 0.1465 84 H 3.1263 -2.9673 1.9238 H 1 UNL111 0.1315 85 H 3.9727 -0.9186 0.4863 H 1 UNL111 0.1407 86 H 5.7232 -1.4521 -1.5485 H 1 UNL111 0.1776 87 H 6.8796 -1.6989 -0.2394 H 1 UNL111 0.1684 88 H 5.1530 -3.6979 -0.2630 H 1 UNL111 0.1769 89 H 3.6251 -2.9917 -0.8006 H 1 UNL111 0.1622 90 H -3.6227 3.6140 -0.1306 H 1 UNL111 0.1580 91 H -6.6719 -1.3426 -5.0308 H 1 UNL111 0.1329 92 H -5.7281 -2.8278 -4.8911 H 1 UNL111 0.1312 93 H 5.4333 3.3722 0.4264 H 1 UNL111 0.1753 94 H -1.6744 3.3053 2.2811 H 1 UNL111 0.1545 95 H 5.6292 1.9511 -3.4162 H 1 UNL111 0.1732 96 H 4.7990 3.5069 -3.3000 H 1 UNL111 0.1552 97 H 6.5346 3.4672 -3.6067 H 1 UNL111 0.1540 98 H 3.5487 4.2884 -1.8089 H 1 UNL111 0.1480 99 H -8.7569 -2.5977 -4.3130 H 1 UNL111 0.1421 100 H -8.0335 -3.3308 -5.7486 H 1 UNL111 0.1380 101 H -7.8122 -4.0838 -4.1661 H 1 UNL111 0.1422 102 H -1.2746 3.5359 -0.7890 H 1 UNL111 0.1579 103 H 3.0102 2.8532 0.8888 H 1 UNL111 0.1561 104 H 0.6559 2.8191 1.5255 H 1 UNL111 0.1522 105 H 1.1268 4.0568 -1.2796 H 1 UNL111 0.1484 @BOND 1 100 19 1 2 91 16 1 3 92 16 1 4 19 16 1 5 19 99 1 6 19 101 1 7 16 15 1 8 97 18 1 9 95 18 1 10 96 18 1 11 68 14 1 12 69 14 1 13 25 41 1 14 18 47 1 15 15 14 1 16 15 78 1 17 15 77 1 18 14 13 1 19 41 8 1 20 82 9 1 21 98 53 1 22 37 21 1 23 37 3 1 24 60 3 1 25 47 9 1 26 47 51 2 27 86 34 1 28 105 57 1 29 13 3 1 30 13 64 1 31 13 63 1 32 9 8 1 33 9 42 1 34 8 79 1 35 8 10 1 36 3 1 1 37 53 51 1 38 53 55 2 39 89 35 1 40 102 54 1 41 83 10 1 42 75 17 1 43 61 31 1 44 51 93 1 45 70 32 1 46 34 10 1 47 34 87 1 48 34 12 1 49 10 43 1 50 57 55 1 51 57 56 2 52 88 35 1 53 81 33 1 54 90 50 1 55 55 103 1 56 42 26 1 57 35 12 1 58 35 11 1 59 62 31 1 60 54 56 1 61 54 52 2 62 73 17 1 63 31 2 1 64 31 5 1 65 17 74 1 66 17 4 1 67 1 58 1 68 1 2 1 69 1 46 1 70 71 32 1 71 12 85 1 72 12 45 1 73 32 5 1 74 32 7 1 75 56 104 1 76 48 4 1 77 48 46 1 78 67 6 1 79 40 24 1 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