@MOLECULE 3-[(2E,4E,6E)-7-[(2S,3R,4S,5S)-5-[(1R,2R,3E,5E)-7-amino-2-methoxy-1,3-dimethyl-hepta-3,5-dienyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-4-hydroxy-1-methyl-pyridin-1-ium-3-id-2-one 75 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.6817 1.1266 -1.4085 O.3 1 UNL1 -0.4182 2 O 3.9465 3.0429 0.5484 O.3 1 UNL1 -0.5490 3 O 1.4430 3.7822 0.3142 O.3 1 UNL1 -0.5438 4 O 5.1413 -0.6422 1.3846 O.3 1 UNL1 -0.3900 5 O -7.0345 -1.3368 -2.3706 O.2 1 UNL1 -0.5397 6 O -6.6530 0.7502 1.2081 O.2 1 UNL1 -0.5039 7 O -8.9404 -2.5965 -1.2819 O.3 1 UNL1 -0.4560 8 N 11.2679 -4.1267 -0.3462 N.3 1 UNL1 -0.6412 9 N -8.3078 -0.4573 2.1387 N.ar 1 UNL1 -0.3909 10 C 3.3560 0.7847 -0.1945 C.3 1 UNL1 0.0446 11 C 3.0618 1.9660 0.7542 C.3 1 UNL1 0.0403 12 C 4.8269 0.5916 -0.5816 C.3 1 UNL1 -0.1183 13 C 1.6280 2.3947 0.3352 C.3 1 UNL1 0.0598 14 C 1.4770 1.8282 -1.1042 C.3 1 UNL1 0.0518 15 C 5.6835 0.4825 0.7038 C.3 1 UNL1 0.0707 16 C 4.9503 -0.6602 -1.4509 C.3 1 UNL1 -0.4414 17 C 0.3221 0.8917 -1.2319 C.2 1 UNL1 -0.1969 18 C 7.1390 0.2899 0.3665 C.2 1 UNL1 -0.0196 19 C 7.8875 1.5456 0.0762 C.3 1 UNL1 -0.4559 20 C -0.9437 1.2878 -1.0438 C.2 1 UNL1 -0.1565 21 C 7.6864 -0.9354 0.3353 C.2 1 UNL1 -0.1925 22 C 5.5155 -0.7126 2.7478 C.3 1 UNL1 -0.2023 23 C -2.0736 0.3806 -1.1562 C.2 1 UNL1 -0.1643 24 C 9.0817 -1.2016 0.0308 C.2 1 UNL1 -0.1817 25 C -3.3403 0.7966 -0.9811 C.2 1 UNL1 -0.1250 26 C 9.6311 -2.4100 0.2121 C.2 1 UNL1 -0.1506 27 C 11.0786 -2.6825 -0.0666 C.3 1 UNL1 -0.1127 28 C -4.4758 -0.1063 -1.0696 C.2 1 UNL1 -0.1658 29 C -5.7304 0.3027 -1.3111 C.2 1 UNL1 -0.0331 30 C -6.8351 -0.6915 -1.3437 C.2 1 UNL1 0.5435 31 C -6.1601 1.6994 -1.5783 C.3 1 UNL1 -0.4363 32 C -7.6692 -0.9041 -0.1764 C.ar 1 UNL1 -0.5673 33 C -7.4539 -0.1366 1.0153 C.ar 1 UNL1 0.6297 34 C -8.6855 -1.8696 -0.2091 C.ar 1 UNL1 0.5113 35 C -9.5034 -2.1230 0.9224 C.ar 1 UNL1 -0.4459 36 C -9.2846 -1.4015 2.0724 C.ar 1 UNL1 0.1752 37 C -8.1018 0.3135 3.3691 C.3 1 UNL1 -0.2437 38 H 2.9154 -0.1595 0.1958 H 1 UNL1 0.1525 39 H 3.1716 1.7352 1.8286 H 1 UNL1 0.1585 40 H 5.1830 1.4745 -1.1659 H 1 UNL1 0.1485 41 H 0.8463 2.0209 1.0283 H 1 UNL1 0.1545 42 H 1.4414 2.6429 -1.8638 H 1 UNL1 0.1659 43 H 5.5485 1.3914 1.3404 H 1 UNL1 0.1418 44 H 4.7070 -1.5675 -0.8830 H 1 UNL1 0.1582 45 H 4.2711 -0.6104 -2.3120 H 1 UNL1 0.1589 46 H 5.9701 -0.7830 -1.8340 H 1 UNL1 0.1511 47 H 0.5918 -0.1284 -1.5037 H 1 UNL1 0.1677 48 H 4.1031 3.1731 -0.4165 H 1 UNL1 0.3292 49 H 2.3031 4.2510 0.4293 H 1 UNL1 0.3358 50 H 7.2711 2.4489 0.1781 H 1 UNL1 0.1532 51 H 8.7429 1.6676 0.7574 H 1 UNL1 0.1602 52 H 8.2852 1.5436 -0.9502 H 1 UNL1 0.1617 53 H -1.1774 2.3246 -0.7854 H 1 UNL1 0.1574 54 H 7.0672 -1.8137 0.5503 H 1 UNL1 0.1689 55 H 6.6032 -0.7753 2.8574 H 1 UNL1 0.1299 56 H 5.1201 0.1423 3.3046 H 1 UNL1 0.1198 57 H 5.0445 -1.6441 3.0854 H 1 UNL1 0.1441 58 H -1.8433 -0.6590 -1.3926 H 1 UNL1 0.1523 59 H 9.6650 -0.3636 -0.3517 H 1 UNL1 0.1472 60 H -3.5716 1.8386 -0.7483 H 1 UNL1 0.1558 61 H 9.0690 -3.2619 0.5963 H 1 UNL1 0.1663 62 H 11.4633 -2.0322 -0.8837 H 1 UNL1 0.1161 63 H 11.6777 -2.4363 0.8456 H 1 UNL1 0.1536 64 H -4.2553 -1.1661 -0.9161 H 1 UNL1 0.1575 65 H 12.2297 -4.3424 -0.5466 H 1 UNL1 0.2457 66 H 10.6977 -4.4330 -1.1176 H 1 UNL1 0.2491 67 H -7.1138 1.7552 -2.1217 H 1 UNL1 0.1557 68 H -5.4200 2.2504 -2.1767 H 1 UNL1 0.1634 69 H -6.2931 2.2491 -0.6281 H 1 UNL1 0.1810 70 H -8.2863 -2.3436 -2.0642 H 1 UNL1 0.4011 71 H -10.2796 -2.8791 0.8581 H 1 UNL1 0.2000 72 H -9.8944 -1.5700 2.9717 H 1 UNL1 0.1642 73 H -8.5508 -0.1773 4.2448 H 1 UNL1 0.1450 74 H -8.5290 1.3285 3.2614 H 1 UNL1 0.1621 75 H -7.0145 0.4394 3.5595 H 1 UNL1 0.1823 @BOND 1 5 30 2 2 45 16 1 3 68 31 1 4 67 31 1 5 70 7 1 6 42 14 1 7 46 16 1 8 31 29 1 9 31 69 1 10 47 17 1 11 16 44 1 12 16 12 1 13 1 14 1 14 1 10 1 15 58 23 1 16 30 29 1 17 30 32 1 18 29 28 2 19 7 34 1 20 17 14 1 21 17 20 2 22 40 12 1 23 23 20 1 24 23 25 2 25 66 8 1 26 14 13 1 27 28 25 1 28 28 64 1 29 20 53 1 30 25 60 1 31 52 19 1 32 62 27 1 33 12 10 1 34 12 15 1 35 65 8 1 36 48 2 1 37 59 24 1 38 8 27 1 39 34 32 ar 40 34 35 ar 41 10 38 1 42 10 11 1 43 32 33 ar 44 27 26 1 45 27 63 1 46 24 26 2 47 24 21 1 48 19 50 1 49 19 18 1 50 19 51 1 51 26 61 1 52 3 13 1 53 3 49 1 54 13 11 1 55 13 41 1 56 21 18 2 57 21 54 1 58 18 15 1 59 2 11 1 60 15 43 1 61 15 4 1 62 11 39 1 63 71 35 1 64 35 36 ar 65 33 6 2 66 33 9 ar 67 4 22 1 68 36 9 ar 69 36 72 1 70 9 37 1 71 22 55 1 72 22 57 1 73 22 56 1 74 74 37 1 75 37 75 1 76 37 73 1