@MOLECULE 3-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-9h-xanthen-9-one 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.3347 0.0410 0.5710 O.2 1 UNL1 -0.3326 2 O -4.1544 3.1174 -0.7031 O.2 1 UNL1 -0.4257 3 O 2.7234 0.9795 -0.2706 O.2 1 UNL1 -0.2693 4 O -0.5749 -2.4291 -0.1553 O.3 1 UNL1 -0.3271 5 O 5.6694 -1.7645 0.5391 O.2 1 UNL1 -0.4577 6 C -5.4679 1.4997 0.5723 C.3 1 UNL1 0.1642 7 C -4.3708 1.9732 -0.4222 C.2 1 UNL1 0.4498 8 C -4.3221 -0.3073 -0.2722 C.2 1 UNL1 0.3130 9 C -5.1861 1.9555 1.9860 C.3 1 UNL1 -0.4693 10 C -6.8599 1.8056 0.0680 C.3 1 UNL1 -0.4711 11 C -3.7233 0.7480 -0.8817 C.2 1 UNL1 -0.5003 12 C -4.0923 -1.7450 -0.3395 C.2 1 UNL1 -0.0429 13 C -2.8633 -2.2757 -0.4046 C.2 1 UNL1 -0.1427 14 C 3.3849 -1.3195 0.1764 C.ar 1 UNL1 -0.3464 15 C -5.3262 -2.5797 -0.3111 C.3 1 UNL1 -0.4351 16 C 2.4279 -0.3429 -0.1009 C.ar 1 UNL1 0.3351 17 C -1.6095 -1.4712 -0.4279 C.3 1 UNL1 -0.0537 18 C 5.0765 0.4758 0.1154 C.ar 1 UNL1 -0.2669 19 C 4.7980 -0.9583 0.3021 C.ar 1 UNL1 0.5049 20 C 0.6889 -1.9629 -0.0681 C.ar 1 UNL1 0.3461 21 C 4.0354 1.3617 -0.1585 C.ar 1 UNL1 0.2585 22 C 1.0656 -0.6324 -0.2314 C.ar 1 UNL1 -0.4106 23 C 2.9625 -2.6506 0.3318 C.ar 1 UNL1 0.0474 24 C 1.6272 -2.9815 0.2132 C.ar 1 UNL1 -0.3267 25 C 6.3775 0.9814 0.2067 C.ar 1 UNL1 -0.0195 26 C 4.2458 2.7322 -0.3450 C.ar 1 UNL1 -0.2494 27 C 6.6096 2.3392 0.0252 C.ar 1 UNL1 -0.2266 28 C 5.5469 3.2084 -0.2493 C.ar 1 UNL1 -0.0534 29 H -4.2013 1.6150 2.3348 H 1 UNL1 0.1648 30 H -5.1994 3.0534 2.0541 H 1 UNL1 0.1737 31 H -5.9297 1.5649 2.6933 H 1 UNL1 0.1643 32 H -7.6308 1.4046 0.7391 H 1 UNL1 0.1645 33 H -7.0164 2.8913 -0.0161 H 1 UNL1 0.1745 34 H -7.0381 1.3696 -0.9245 H 1 UNL1 0.1632 35 H -2.9359 0.7563 -1.6042 H 1 UNL1 0.1951 36 H -2.7071 -3.3593 -0.4380 H 1 UNL1 0.1805 37 H -5.1164 -3.6571 -0.3439 H 1 UNL1 0.1585 38 H -5.9120 -2.3903 0.6049 H 1 UNL1 0.1734 39 H -5.9872 -2.3497 -1.1613 H 1 UNL1 0.1647 40 H -1.4244 -1.0227 -1.4264 H 1 UNL1 0.1558 41 H -1.5908 -0.6815 0.3509 H 1 UNL1 0.1574 42 H 0.3650 0.1656 -0.4492 H 1 UNL1 0.1927 43 H 3.7160 -3.4170 0.5493 H 1 UNL1 0.1771 44 H 1.2815 -4.0049 0.3318 H 1 UNL1 0.1807 45 H 7.1995 0.2913 0.4217 H 1 UNL1 0.1752 46 H 3.4080 3.3916 -0.5574 H 1 UNL1 0.1784 47 H 7.6215 2.7323 0.0962 H 1 UNL1 0.1605 48 H 5.7436 4.2723 -0.3897 H 1 UNL1 0.1530 @BOND 1 35 11 1 2 40 17 1 3 39 15 1 4 34 10 1 5 11 7 1 6 11 8 2 7 2 7 2 8 46 26 1 9 42 22 1 10 36 13 1 11 17 13 1 12 17 4 1 13 17 41 1 14 7 6 1 15 13 12 2 16 48 28 1 17 26 28 ar 18 26 21 ar 19 37 15 1 20 12 15 1 21 12 8 1 22 15 38 1 23 8 1 1 24 3 21 ar 25 3 16 ar 26 28 27 ar 27 22 16 ar 28 22 20 ar 29 21 18 ar 30 4 20 1 31 16 14 ar 32 20 24 ar 33 33 10 1 34 27 47 1 35 27 25 ar 36 10 6 1 37 10 32 1 38 18 25 ar 39 18 19 ar 40 14 19 ar 41 14 23 ar 42 25 45 1 43 24 44 1 44 24 23 ar 45 19 5 2 46 23 43 1 47 1 6 1 48 6 9 1 49 9 30 1 50 9 29 1 51 9 31 1