@MOLECULE (2r,5s,10r,13s,16r)-16-{[(1r,2s,3r,4r,5r)-4-acetamido-2-{[(2s,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}-5-[(4r)-4-amino-4-carboxybutyl]-10-carboxy-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid 123 125 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.8043 -2.3116 1.0418 C.3 0 UNK0 -0.5234 2 C 10.0481 -1.4929 0.0344 C.2 0 UNK0 0.6419 3 O 9.4104 -1.9915 -0.8720 O.2 0 UNK0 -0.5683 4 N 10.1246 -0.1201 0.1868 N.am 0 UNK0 -0.5935 5 C 9.5227 0.7717 -0.7929 C.3 0 UNK0 0.0077 6 C 10.4997 1.9135 -1.1532 C.3 0 UNK0 0.0893 7 O 11.5231 1.2970 -1.9015 O.3 0 UNK0 -0.5308 8 C 9.8136 2.9800 -2.0341 C.3 0 UNK0 0.0393 9 O 10.7317 4.0560 -2.0044 O.3 0 UNK0 -0.5653 10 C 8.4630 3.4300 -1.4460 C.3 0 UNK0 0.0190 11 C 7.6194 4.1943 -2.4816 C.3 0 UNK0 -0.0233 12 O 6.9260 5.2437 -1.8476 O.3 0 UNK0 -0.5395 13 O 7.6641 2.3071 -1.1419 O.3 0 UNK0 -0.4621 14 C 8.2404 1.4142 -0.1921 C.3 0 UNK0 0.2745 15 O 7.3356 0.3607 -0.0974 O.3 0 UNK0 -0.3672 16 C 6.1555 0.6308 0.6508 C.3 0 UNK0 0.0294 17 C 6.4634 0.4790 2.1514 C.3 0 UNK0 0.0252 18 O 7.0469 -0.8113 2.3297 O.3 0 UNK0 -0.4090 19 C 5.1618 0.3727 2.9826 C.3 0 UNK0 -0.0770 20 O 4.9302 -1.0382 3.0912 O.3 0 UNK0 -0.3936 21 C 5.9269 -1.6850 2.3240 C.3 0 UNK0 0.2787 22 C 5.4446 -1.8576 0.8548 C.3 0 UNK0 -0.0238 23 N 6.4890 -2.5613 0.1188 N.am 0 UNK0 -0.6256 24 C 6.3434 -3.8957 -0.2098 C.2 0 UNK0 0.6212 25 C 7.5077 -4.5354 -0.9044 C.3 0 UNK0 -0.5272 26 O 5.3160 -4.4858 0.0692 O.2 0 UNK0 -0.5610 27 C 5.2065 -0.4928 0.1539 C.3 0 UNK0 0.0613 28 O 3.9253 -0.0080 0.5101 O.3 0 UNK0 -0.3712 29 C 2.8948 -0.3126 -0.4118 C.3 0 UNK0 0.0484 30 C 2.8914 0.7141 -1.5386 C.3 0 UNK0 -0.4864 31 C 1.6231 -0.1602 0.4372 C.2 0 UNK0 0.5672 32 O 1.5531 0.4449 1.4812 O.2 0 UNK0 -0.4958 33 N 0.5164 -0.8076 -0.0859 N.am 1 UNK1 -0.6230 34 C -0.7590 -0.7361 0.6303 C.3 1 UNK1 0.0464 35 C -1.4012 0.6535 0.5466 C.3 1 UNK1 -0.4787 36 C -1.7097 -1.7381 -0.0433 C.2 1 UNK1 0.5560 37 O -1.6039 -2.0533 -1.2115 O.2 1 UNK1 -0.5370 38 N -2.7362 -2.2247 0.7392 N.am 2 UNK2 -0.5930 39 C -3.6715 -3.2002 0.1868 C.3 2 UNK2 0.0217 40 C -3.3621 -4.5641 0.7986 C.2 2 UNK2 0.5967 41 O -3.8591 -5.5398 0.0038 O.3 2 UNK2 -0.5532 42 O -2.7920 -4.8020 1.8262 O.2 2 UNK2 -0.4837 43 C -5.1235 -2.8331 0.5381 C.3 2 UNK2 -0.2731 44 C -5.5831 -1.6205 -0.2724 C.3 2 UNK2 -0.3483 45 C -6.9381 -1.1708 0.2217 C.2 2 UNK2 0.5907 46 O -7.4377 -1.5315 1.2668 O.2 2 UNK2 -0.5311 47 N -7.5774 -0.2282 -0.5732 N.am 2 UNK2 -0.6028 48 C -8.9575 0.1466 -0.2735 C.3 1 UNK1 0.0009 49 C -9.8613 -0.4990 -1.3410 C.2 1 UNK1 0.5454 50 O -9.4330 -0.8738 -2.4129 O.2 1 UNK1 -0.5346 51 N -11.1931 -0.6157 -1.0171 N.am 2 UNK2 -0.6100 52 C -12.1268 -1.1712 -2.0039 C.3 2 UNK2 0.0605 53 C -12.4267 -0.1782 -3.1296 C.3 2 UNK2 -0.4664 54 C -13.4209 -1.4963 -1.2706 C.2 2 UNK2 0.6059 55 O -13.7404 -1.1636 -0.1594 O.2 2 UNK2 -0.5047 56 O -14.2287 -2.2417 -2.0551 O.3 2 UNK2 -0.5425 57 C -9.1410 1.6747 -0.3507 C.3 1 UNK1 -0.2945 58 C -8.4511 2.3570 0.8339 C.3 1 UNK1 -0.2537 59 C -8.5308 3.8791 0.6948 C.3 1 UNK1 -0.3261 60 C -7.7671 4.5719 1.8445 C.3 1 UNK1 -0.0129 61 C -8.0864 6.0555 1.7709 C.2 1 UNK1 0.6218 62 O -7.5973 6.8882 1.0568 O.2 1 UNK1 -0.4984 63 O -9.0937 6.3567 2.6261 O.3 1 UNK1 -0.5571 64 N -6.3018 4.4387 1.7879 N.3 1 UNK1 -0.6321 65 H 11.6028 -1.7682 1.5565 H 0 UNK0 0.1636 66 H 10.1132 -2.7026 1.8069 H 0 UNK0 0.1887 67 H 11.2603 -3.1839 0.5454 H 0 UNK0 0.1877 68 H 10.6649 0.2979 0.9243 H 0 UNK0 0.3089 69 H 9.2487 0.1873 -1.7210 H 0 UNK0 0.2152 70 H 10.9525 2.3857 -0.2508 H 0 UNK0 0.1356 71 H 12.1897 1.9729 -2.1630 H 0 UNK0 0.3294 72 H 9.7209 2.6197 -3.0828 H 0 UNK0 0.1527 73 H 10.3399 4.8733 -2.3731 H 0 UNK0 0.3302 74 H 8.6147 4.0420 -0.5270 H 0 UNK0 0.1505 75 H 8.2370 4.7167 -3.2345 H 0 UNK0 0.1413 76 H 6.9063 3.5196 -2.9949 H 0 UNK0 0.1472 77 H 6.2210 4.8841 -1.2663 H 0 UNK0 0.3225 78 H 8.3939 1.9422 0.7677 H 0 UNK0 0.1125 79 H 5.7429 1.6305 0.4048 H 0 UNK0 0.1520 80 H 7.2060 1.1957 2.5308 H 0 UNK0 0.1430 81 H 4.2634 0.8103 2.5127 H 0 UNK0 0.1744 82 H 5.2719 0.7393 4.0131 H 0 UNK0 0.1373 83 H 6.2125 -2.6142 2.8402 H 0 UNK0 0.1569 84 H 4.4863 -2.4490 0.8616 H 0 UNK0 0.1982 85 H 7.3357 -2.0321 -0.0746 H 0 UNK0 0.3460 86 H 8.1563 -3.8152 -1.4302 H 0 UNK0 0.1956 87 H 8.1397 -5.0700 -0.1817 H 0 UNK0 0.1746 88 H 7.1569 -5.2728 -1.6404 H 0 UNK0 0.1775 89 H 5.3170 -0.6046 -0.9505 H 0 UNK0 0.1560 90 H 3.0049 -1.3566 -0.7858 H 0 UNK0 0.1532 91 H 3.7808 0.6153 -2.1721 H 0 UNK0 0.1619 92 H 2.0119 0.6195 -2.1833 H 0 UNK0 0.1562 93 H 2.8998 1.7364 -1.1342 H 0 UNK0 0.1665 94 H 0.4948 -1.2214 -1.0091 H 1 UNK1 0.3343 95 H -0.5720 -1.0039 1.7093 H 1 UNK1 0.1790 96 H -2.3666 0.6905 1.0619 H 1 UNK1 0.1531 97 H -0.7451 1.4006 1.0245 H 1 UNK1 0.1828 98 H -1.5519 0.9716 -0.4903 H 1 UNK1 0.1586 99 H -2.7801 -2.0621 1.7348 H 2 UNK2 0.3273 100 H -3.5427 -3.2632 -0.9367 H 2 UNK2 0.2102 101 H -3.6842 -6.4560 0.3373 H 2 UNK2 0.3604 102 H -5.2337 -2.6320 1.6261 H 2 UNK2 0.1758 103 H -5.7932 -3.6980 0.3393 H 2 UNK2 0.1745 104 H -5.6144 -1.8686 -1.3543 H 2 UNK2 0.1732 105 H -4.8533 -0.7879 -0.1751 H 2 UNK2 0.1791 106 H -7.2662 -0.0353 -1.5173 H 2 UNK2 0.3234 107 H -9.2330 -0.2290 0.7541 H 1 UNK1 0.1961 108 H -11.5814 -0.2952 -0.1390 H 2 UNK2 0.3356 109 H -11.6831 -2.1149 -2.4417 H 2 UNK2 0.1944 110 H -11.5090 0.0394 -3.7003 H 2 UNK2 0.1804 111 H -13.1584 -0.5895 -3.8377 H 2 UNK2 0.1694 112 H -12.8135 0.7760 -2.7557 H 2 UNK2 0.1577 113 H -15.0934 -2.4754 -1.6278 H 2 UNK2 0.3617 114 H -8.7346 2.0582 -1.3079 H 1 UNK1 0.1557 115 H -10.2171 1.9288 -0.3609 H 1 UNK1 0.1528 116 H -8.9161 2.0331 1.7866 H 1 UNK1 0.1504 117 H -7.3966 2.0217 0.8911 H 1 UNK1 0.1477 118 H -8.1231 4.2029 -0.2823 H 1 UNK1 0.1545 119 H -9.5914 4.2022 0.7002 H 1 UNK1 0.1597 120 H -8.1032 4.1559 2.8369 H 1 UNK1 0.1863 121 H -9.3428 7.3144 2.6287 H 1 UNK1 0.3575 122 H -6.0241 3.4763 1.6741 H 1 UNK1 0.2591 123 H -5.8921 4.9927 1.0472 H 1 UNK1 0.2660 @BOND 1 1 2 1 2 1 65 1 3 1 66 1 4 1 67 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 68 1 9 5 6 1 10 5 14 1 11 5 69 1 12 6 7 1 13 6 8 1 14 6 70 1 15 7 71 1 16 8 9 1 17 8 10 1 18 8 72 1 19 9 73 1 20 10 11 1 21 10 13 1 22 10 74 1 23 11 12 1 24 11 75 1 25 11 76 1 26 12 77 1 27 13 14 1 28 14 15 1 29 14 78 1 30 15 16 1 31 16 17 1 32 16 27 1 33 16 79 1 34 17 18 1 35 17 19 1 36 17 80 1 37 18 21 1 38 19 20 1 39 19 81 1 40 19 82 1 41 20 21 1 42 21 22 1 43 21 83 1 44 22 23 1 45 22 27 1 46 22 84 1 47 23 24 am 48 23 85 1 49 24 25 1 50 24 26 2 51 25 86 1 52 25 87 1 53 25 88 1 54 27 28 1 55 27 89 1 56 28 29 1 57 29 30 1 58 29 31 1 59 29 90 1 60 30 91 1 61 30 92 1 62 30 93 1 63 31 32 2 64 31 33 am 65 33 34 1 66 33 94 1 67 34 35 1 68 34 36 1 69 34 95 1 70 35 96 1 71 35 97 1 72 35 98 1 73 36 37 2 74 36 38 am 75 38 39 1 76 38 99 1 77 39 40 1 78 39 43 1 79 39 100 1 80 40 41 1 81 40 42 2 82 41 101 1 83 43 44 1 84 43 102 1 85 43 103 1 86 44 45 1 87 44 104 1 88 44 105 1 89 45 46 2 90 45 47 am 91 47 48 1 92 47 106 1 93 48 49 1 94 48 57 1 95 48 107 1 96 49 50 2 97 49 51 am 98 51 52 1 99 51 108 1 100 52 53 1 101 52 54 1 102 52 109 1 103 53 110 1 104 53 111 1 105 53 112 1 106 54 55 2 107 54 56 1 108 56 113 1 109 57 58 1 110 57 114 1 111 57 115 1 112 58 59 1 113 58 116 1 114 58 117 1 115 59 60 1 116 59 118 1 117 59 119 1 118 60 61 1 119 60 64 1 120 60 120 1 121 61 62 2 122 61 63 1 123 63 121 1 124 64 122 1 125 64 123 1