@MOLECULE {3-[(7e,12s,13z)-4-hydroxy-13-(3-hydroxy-4-methyl-5-oxo-2(5h)-furanylidene)-4,8,12-trimethyl-7-tridecen-1-yl]-2-oxo-2,5-dihydro-1h-pyrrol-1-yl}acetic acid 74 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.5023 3.3966 -0.0573 C.3 1 UNL1 0.3359 2 O 3.9007 4.5646 0.6499 O.3 1 UNL1 -0.5837 3 C 3.6285 3.6685 -1.5610 C.3 1 UNL1 -0.5125 4 C -9.2006 0.0946 -0.3195 C.2 1 UNL1 -0.3002 5 C -7.1152 -0.8682 0.0058 C.2 1 UNL1 0.0917 6 C -8.2197 1.1313 0.0479 C.2 1 UNL1 0.5887 7 C -8.5307 -1.0859 -0.3425 C.2 1 UNL1 0.2563 8 O -6.9639 0.4956 0.2384 O.3 1 UNL1 -0.3592 9 C -6.0877 -1.7134 0.1123 C.2 1 UNL1 -0.1462 10 O -8.2788 2.3122 0.2003 O.2 1 UNL1 -0.4063 11 C 6.6932 0.3317 -0.1230 C.2 1 UNL1 -0.0809 12 N 6.7382 -1.9730 -0.4912 N.am 1 UNL1 -0.5027 13 C 6.8511 -1.0065 0.5354 C.2 1 UNL1 0.5639 14 C 6.3682 0.1498 -1.4155 C.2 1 UNL1 -0.1565 15 C 6.2799 -1.3246 -1.7457 C.3 1 UNL1 -0.0970 16 C -0.4326 0.3034 0.1870 C.2 1 UNL1 0.0251 17 C 4.4725 2.3147 0.4460 C.3 1 UNL1 -0.3010 18 C 0.1069 1.5278 0.1134 C.2 1 UNL1 -0.2238 19 O -8.9324 -2.3287 -0.6126 O.2 1 UNL1 -0.4111 20 C -10.6110 0.3994 -0.5872 C.3 1 UNL1 -0.4022 21 C 5.9378 2.6978 0.2179 C.3 1 UNL1 -0.2467 22 C 1.5174 1.7953 -0.2978 C.3 1 UNL1 -0.2568 23 C -4.7032 -1.2967 0.5122 C.3 1 UNL1 -0.0711 24 C 6.8758 1.5670 0.6646 C.3 1 UNL1 -0.2750 25 C -2.7519 -0.0855 -0.6352 C.3 1 UNL1 -0.2617 26 C 2.0454 3.0826 0.3452 C.3 1 UNL1 -0.3429 27 C -1.8639 0.1216 0.6010 C.3 1 UNL1 -0.2910 28 C 0.3236 -0.9445 -0.1219 C.3 1 UNL1 -0.4531 29 C -4.2453 -0.0622 -0.2938 C.3 1 UNL1 -0.2784 30 C -4.7176 -1.0129 2.0226 C.3 1 UNL1 -0.4451 31 O 7.0769 -1.2896 1.6831 O.2 1 UNL1 -0.4870 32 C 6.4088 -3.3481 -0.2047 C.3 1 UNL1 -0.1293 33 C 4.9160 -3.5875 -0.0872 C.2 1 UNL1 0.6124 34 O 4.7001 -4.7866 0.5058 O.3 1 UNL1 -0.5585 35 O 4.0037 -2.8995 -0.4585 O.2 1 UNL1 -0.5075 36 H -0.4809 2.4136 0.3453 H 1 UNL1 0.1482 37 H -6.2347 -2.7782 -0.0750 H 1 UNL1 0.1672 38 H 3.3496 5.3292 0.4118 H 1 UNL1 0.3130 39 H 2.8067 4.2874 -1.9333 H 1 UNL1 0.1477 40 H 3.6316 2.7382 -2.1372 H 1 UNL1 0.1553 41 H 4.5629 4.1998 -1.7791 H 1 UNL1 0.1581 42 H 6.1807 0.8906 -2.1690 H 1 UNL1 0.1664 43 H 5.2406 -1.6205 -2.0162 H 1 UNL1 0.1741 44 H 6.9532 -1.6101 -2.5805 H 1 UNL1 0.1566 45 H 4.2450 1.3525 -0.0497 H 1 UNL1 0.1468 46 H 4.2999 2.1521 1.5297 H 1 UNL1 0.1591 47 H -9.9069 -2.3548 -0.8304 H 1 UNL1 0.3387 48 H -10.8245 1.4769 -0.4570 H 1 UNL1 0.1768 49 H -11.2896 -0.1346 0.0956 H 1 UNL1 0.1527 50 H -10.9034 0.1490 -1.6188 H 1 UNL1 0.1532 51 H 6.1667 3.6249 0.7834 H 1 UNL1 0.1593 52 H 6.1171 2.9451 -0.8434 H 1 UNL1 0.1332 53 H 1.5695 1.8678 -1.4045 H 1 UNL1 0.1438 54 H 2.1743 0.9425 -0.0245 H 1 UNL1 0.1503 55 H -3.9931 -2.1378 0.3118 H 1 UNL1 0.1394 56 H 7.9333 1.9064 0.5912 H 1 UNL1 0.1583 57 H 6.7219 1.3592 1.7499 H 1 UNL1 0.1741 58 H -2.5372 0.7124 -1.3749 H 1 UNL1 0.1412 59 H -2.4850 -1.0330 -1.1381 H 1 UNL1 0.1344 60 H 1.3953 3.9350 0.0772 H 1 UNL1 0.1401 61 H 1.9877 3.0018 1.4493 H 1 UNL1 0.1602 62 H -2.2254 0.9970 1.1776 H 1 UNL1 0.1482 63 H -1.9577 -0.7423 1.2884 H 1 UNL1 0.1453 64 H -0.3165 -1.8344 -0.1527 H 1 UNL1 0.1464 65 H 1.1021 -1.1335 0.6340 H 1 UNL1 0.1631 66 H 0.8326 -0.8839 -1.0944 H 1 UNL1 0.1556 67 H -4.5020 0.8652 0.2559 H 1 UNL1 0.1609 68 H -4.8243 0.0028 -1.2368 H 1 UNL1 0.1443 69 H -5.4163 -0.2002 2.2642 H 1 UNL1 0.1613 70 H -3.7286 -0.7098 2.3814 H 1 UNL1 0.1494 71 H -5.0243 -1.8953 2.5926 H 1 UNL1 0.1403 72 H 6.9163 -3.6512 0.7557 H 1 UNL1 0.2113 73 H 6.8255 -4.0173 -0.9988 H 1 UNL1 0.1793 74 H 3.7435 -5.0090 0.6278 H 1 UNL1 0.3600 @BOND 1 44 15 1 2 42 14 1 3 40 3 1 4 43 15 1 5 39 3 1 6 41 3 1 7 15 14 1 8 15 12 1 9 50 20 1 10 3 1 1 11 14 11 2 12 53 22 1 13 58 25 1 14 68 29 1 15 59 25 1 16 66 28 1 17 73 32 1 18 52 21 1 19 47 19 1 20 25 29 1 21 25 27 1 22 19 7 1 23 20 48 1 24 20 4 1 25 20 49 1 26 12 32 1 27 12 13 am 28 35 33 2 29 7 4 2 30 7 5 1 31 4 6 1 32 22 54 1 33 22 18 1 34 22 26 1 35 29 67 1 36 29 23 1 37 32 33 1 38 32 72 1 39 64 28 1 40 11 13 1 41 11 24 1 42 28 16 1 43 28 65 1 44 33 34 1 45 37 9 1 46 1 26 1 47 1 17 1 48 1 2 1 49 45 17 1 50 5 9 2 51 5 8 1 52 6 10 2 53 6 8 1 54 60 26 1 55 9 23 1 56 18 16 2 57 18 36 1 58 16 27 1 59 21 17 1 60 21 24 1 61 21 51 1 62 55 23 1 63 26 61 1 64 38 2 1 65 17 46 1 66 34 74 1 67 23 30 1 68 13 31 2 69 56 24 1 70 27 62 1 71 27 63 1 72 24 57 1 73 30 69 1 74 30 70 1 75 30 71 1