@MOLECULE rocagloic acid 61 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.6051 0.2574 -0.9630 C.3 1 UNL1 0.2532 2 C -0.3818 0.0310 0.2564 C.3 1 UNL1 0.2255 3 C 0.2465 2.4315 0.1577 C.3 1 UNL1 -0.2534 4 C 0.6364 1.7978 -1.1998 C.3 1 UNL1 0.1228 5 C -0.7889 1.4438 0.7609 C.3 1 UNL1 -0.1591 6 C 2.7023 -1.3214 1.6247 C.ar 1 UNL1 -0.4214 7 C 4.1625 -1.1312 -0.3574 C.ar 1 UNL1 -0.5152 8 C -2.1669 -1.2492 -1.0211 C.ar 1 UNL1 -0.0326 9 C -1.9787 -1.4843 1.3756 C.ar 1 UNL1 -0.0516 10 C -3.2671 -2.1077 -1.0263 C.ar 1 UNL1 -0.3243 11 C -3.0674 -2.3387 1.3950 C.ar 1 UNL1 -0.2732 12 C -3.0657 2.2538 1.3845 C.ar 1 UNL1 -0.1507 13 C -2.6263 1.8001 -0.9434 C.ar 1 UNL1 -0.1558 14 C -3.9296 2.1716 -1.2623 C.ar 1 UNL1 -0.1430 15 C -4.3697 2.6251 1.0638 C.ar 1 UNL1 -0.1444 16 C -4.8044 2.5844 -0.2592 C.ar 1 UNL1 -0.1548 17 C 4.4004 -0.3485 -3.0628 C.3 1 UNL1 -0.2006 18 C 6.1507 -2.3218 1.2366 C.3 1 UNL1 -0.2037 19 C -5.5057 -3.8159 -0.8254 C.3 1 UNL1 -0.2023 20 H 0.8646 -0.5222 -2.7391 H 1 UNL1 0.3443 21 H 2.5890 2.0808 -1.1665 H 1 UNL1 0.3412 22 C 3.1115 -0.5474 -1.0783 C.ar 1 UNL1 0.3764 23 C -1.5213 -0.9263 0.1691 C.ar 1 UNL1 -0.1299 24 C 3.9363 -1.5031 0.9725 C.ar 1 UNL1 0.3774 25 C -2.1868 1.8374 0.3816 C.ar 1 UNL1 -0.0049 26 C -3.7097 -2.6382 0.1821 C.ar 1 UNL1 0.2670 27 O 1.1715 2.8861 2.3431 O.2 1 UNL1 -0.5080 28 O 0.1174 -0.3557 -2.1184 O.3 1 UNL1 -0.5510 29 O 1.8173 2.2569 -1.7552 O.3 1 UNL1 -0.5259 30 O 2.5951 2.5773 0.6794 O.3 1 UNL1 -0.5757 31 C 1.3325 2.6441 1.1744 C.2 1 UNL1 0.6540 32 O 3.1715 -0.1598 -2.3724 O.3 1 UNL1 -0.3087 33 O 4.8588 -2.0768 1.7781 O.3 1 UNL1 -0.2973 34 O -4.7713 -3.4723 0.3409 O.3 1 UNL1 -0.3178 35 H 3.2952 2.6784 1.3714 H 1 UNL1 0.3630 36 C 1.8806 -0.3257 -0.4719 C.ar 1 UNL1 -0.4079 37 C 1.7049 -0.7412 0.8631 C.ar 1 UNL1 0.3760 38 O 0.4634 -0.5024 1.3383 O.3 1 UNL1 -0.3293 39 H -0.2198 3.4345 -0.0264 H 1 UNL1 0.1940 40 H -0.1076 2.0744 -1.9900 H 1 UNL1 0.1646 41 H -0.7037 1.4371 1.8848 H 1 UNL1 0.1961 42 H 2.5516 -1.6295 2.6516 H 1 UNL1 0.2012 43 H 5.1214 -1.2968 -0.8228 H 1 UNL1 0.1771 44 H -1.8358 -0.8315 -1.9755 H 1 UNL1 0.1769 45 H -1.4727 -1.2422 2.3140 H 1 UNL1 0.1663 46 H -3.7570 -2.3430 -1.9631 H 1 UNL1 0.1611 47 H -3.4329 -2.7739 2.3207 H 1 UNL1 0.1726 48 H -2.7380 2.2868 2.4229 H 1 UNL1 0.1566 49 H -1.9582 1.4591 -1.7353 H 1 UNL1 0.1639 50 H 4.6499 -1.4117 -3.1305 H 1 UNL1 0.1371 51 H 4.1686 0.0617 -4.0561 H 1 UNL1 0.1564 52 H 5.2046 0.2264 -2.5934 H 1 UNL1 0.1376 53 H 6.6364 -1.3857 0.9458 H 1 UNL1 0.1351 54 H 6.6734 -2.7783 2.0886 H 1 UNL1 0.1542 55 H 6.0967 -3.0247 0.3998 H 1 UNL1 0.1363 56 H -4.8812 -4.3790 -1.5258 H 1 UNL1 0.1344 57 H -6.3006 -4.4556 -0.4192 H 1 UNL1 0.1505 58 H -5.9344 -2.9259 -1.2959 H 1 UNL1 0.1338 59 H -4.2666 2.1332 -2.2957 H 1 UNL1 0.1453 60 H -5.0512 2.9440 1.8496 H 1 UNL1 0.1462 61 H -5.8233 2.8705 -0.5073 H 1 UNL1 0.1444 @BOND 1 51 17 1 2 50 17 1 3 17 52 1 4 17 32 1 5 20 28 1 6 32 22 1 7 59 14 1 8 28 1 1 9 40 4 1 10 44 8 1 11 46 10 1 12 29 4 1 13 29 21 1 14 49 13 1 15 56 19 1 16 58 19 1 17 14 13 ar 18 14 16 ar 19 4 1 1 20 4 3 1 21 22 36 ar 22 22 7 ar 23 10 8 ar 24 10 26 ar 25 8 23 ar 26 1 36 1 27 1 2 1 28 13 25 ar 29 19 57 1 30 19 34 1 31 43 7 1 32 61 16 1 33 36 37 ar 34 7 24 ar 35 16 15 ar 36 39 3 1 37 3 5 1 38 3 31 1 39 23 2 1 40 23 9 ar 41 26 34 1 42 26 11 ar 43 2 5 1 44 2 38 1 45 25 5 1 46 25 12 ar 47 55 18 1 48 30 31 1 49 30 35 1 50 5 41 1 51 37 38 1 52 37 6 ar 53 53 18 1 54 24 6 ar 55 24 33 1 56 15 12 ar 57 15 60 1 58 31 27 2 59 18 33 1 60 18 54 1 61 9 11 ar 62 9 45 1 63 12 48 1 64 11 47 1 65 6 42 1