@MOLECULE cymarin 83 88 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.2989 0.8589 -1.1426 O.3 1 UNL11 -0.5776 2 O 1.8303 2.3469 -1.0102 O.3 1 UNL11 -0.6084 3 O 3.5736 0.2998 -1.0068 O.3 1 UNL11 -0.4893 4 O -0.0955 2.4555 2.2459 O.2 1 UNL11 -0.4731 5 O -8.4553 -0.6078 0.8506 O.3 1 UNL11 -0.3988 6 O 4.9506 -1.4113 -0.4449 O.3 1 UNL11 -0.4803 7 O -9.0334 0.3904 -1.0644 O.2 1 UNL11 -0.4268 8 O 7.0781 0.5549 1.1981 O.3 1 UNL11 -0.4194 9 O 8.5210 -1.5477 0.2637 O.3 1 UNL11 -0.5397 10 C -3.3204 0.0575 -0.5025 C.3 1 UNL11 0.2879 11 C -2.0180 0.8866 -0.4726 C.3 1 UNL11 -0.1867 12 C -3.8230 -0.3970 0.9013 C.3 1 UNL11 0.0299 13 C -0.9135 0.1946 0.3472 C.3 1 UNL11 -0.1059 14 C 0.3703 1.0555 0.3650 C.3 1 UNL11 -0.1305 15 C 0.8332 1.3440 -1.0944 C.3 1 UNL11 0.3248 16 C -4.8304 -1.5479 0.5721 C.3 1 UNL11 -0.1446 17 C -2.6565 -1.0151 1.6998 C.3 1 UNL11 -0.2963 18 C -1.4408 -0.0910 1.7607 C.3 1 UNL11 -0.2897 19 C -3.2979 -1.2232 -1.3622 C.3 1 UNL11 -0.3011 20 C -1.5556 1.1585 -1.9111 C.3 1 UNL11 -0.2736 21 C -0.2811 1.9957 -1.9337 C.3 1 UNL11 -0.3201 22 C -4.2609 -2.2235 -0.7006 C.3 1 UNL11 -0.2644 23 C 1.5209 0.3817 1.1362 C.3 1 UNL11 -0.2604 24 C 1.4030 0.0997 -1.7984 C.3 1 UNL11 -0.3759 25 C -4.4557 0.7392 1.6949 C.3 1 UNL11 -0.4684 26 C 2.0022 -0.8984 0.4572 C.3 1 UNL11 -0.3322 27 C 2.4784 -0.6158 -0.9688 C.3 1 UNL11 0.1592 28 C 0.1179 2.3901 1.0604 C.2 1 UNL11 0.3626 29 C -6.2055 -1.0477 0.3437 C.2 1 UNL11 0.0421 30 C -7.2729 -1.1957 1.4088 C.3 1 UNL11 -0.0809 31 C -6.7504 -0.4398 -0.7236 C.2 1 UNL11 -0.3106 32 C 4.7089 -0.0272 -0.2469 C.3 1 UNL11 0.3594 33 C -8.1679 -0.1420 -0.4355 C.2 1 UNL11 0.5822 34 C 5.8346 0.8197 -0.8557 C.3 1 UNL11 -0.3972 35 C 7.1536 0.3968 -0.2130 C.3 1 UNL11 0.0623 36 C 6.1302 -1.8814 0.1941 C.3 1 UNL11 0.1148 37 C 7.3502 -1.1277 -0.3878 C.3 1 UNL11 0.0701 38 C 6.1733 -3.3651 -0.1411 C.3 1 UNL11 -0.4633 39 C 7.3169 1.8729 1.6512 C.3 1 UNL11 -0.1850 40 H -2.2549 1.8651 0.0152 H 1 UNL11 0.1460 41 H -0.6628 -0.7799 -0.1395 H 1 UNL11 0.1435 42 H -4.8395 -2.2813 1.4133 H 1 UNL11 0.1447 43 H -2.3590 -1.9813 1.2476 H 1 UNL11 0.1412 44 H -2.9936 -1.2548 2.7260 H 1 UNL11 0.1418 45 H -1.6972 0.8511 2.2852 H 1 UNL11 0.1663 46 H -0.6498 -0.5538 2.3812 H 1 UNL11 0.1470 47 H -3.6183 -0.9845 -2.3943 H 1 UNL11 0.1647 48 H -2.2802 -1.6358 -1.4331 H 1 UNL11 0.1403 49 H -1.3956 0.2087 -2.4546 H 1 UNL11 0.1385 50 H -2.3656 1.6770 -2.4661 H 1 UNL11 0.1604 51 H 0.0755 2.1391 -2.9719 H 1 UNL11 0.1560 52 H -0.4733 3.0216 -1.5633 H 1 UNL11 0.1566 53 H -3.7386 -3.1580 -0.4391 H 1 UNL11 0.1328 54 H -5.0692 -2.5129 -1.3937 H 1 UNL11 0.1509 55 H 2.3657 1.0968 1.2252 H 1 UNL11 0.1494 56 H 1.2075 0.1753 2.1793 H 1 UNL11 0.1560 57 H 1.8425 0.4115 -2.7695 H 1 UNL11 0.1703 58 H 0.5936 -0.6116 -2.0412 H 1 UNL11 0.1599 59 H -4.8033 0.3965 2.6769 H 1 UNL11 0.1525 60 H -3.7354 1.5470 1.8800 H 1 UNL11 0.1574 61 H -5.3207 1.1772 1.1805 H 1 UNL11 0.1574 62 H 2.8180 -1.3650 1.0444 H 1 UNL11 0.1571 63 H 1.1945 -1.6552 0.4339 H 1 UNL11 0.1506 64 H 2.8186 -1.5504 -1.4715 H 1 UNL11 0.1359 65 H -4.4628 1.6889 -0.6572 H 1 UNL11 0.3195 66 H 0.1558 3.3027 0.4517 H 1 UNL11 0.1293 67 H 2.7146 1.9266 -0.9223 H 1 UNL11 0.3534 68 H -7.0543 -0.6393 2.3355 H 1 UNL11 0.1579 69 H -7.5251 -2.2439 1.6399 H 1 UNL11 0.1561 70 H -6.2906 -0.1616 -1.6581 H 1 UNL11 0.2090 71 H 4.5200 0.1643 0.8298 H 1 UNL11 0.1212 72 H 5.6307 1.8944 -0.7046 H 1 UNL11 0.1659 73 H 5.8618 0.6695 -1.9536 H 1 UNL11 0.1783 74 H 8.0194 0.9604 -0.6171 H 1 UNL11 0.1369 75 H 6.0430 -1.7039 1.2892 H 1 UNL11 0.1307 76 H 7.5308 -1.3931 -1.4519 H 1 UNL11 0.1586 77 H 6.0174 -3.5341 -1.2150 H 1 UNL11 0.1622 78 H 5.3910 -3.9182 0.3903 H 1 UNL11 0.1531 79 H 7.1481 -3.7935 0.1293 H 1 UNL11 0.1683 80 H 8.5476 -1.1885 1.1792 H 1 UNL11 0.3287 81 H 8.3243 2.2042 1.3819 H 1 UNL11 0.1230 82 H 6.5609 2.5642 1.2657 H 1 UNL11 0.1285 83 H 7.2242 1.7773 2.7414 H 1 UNL11 0.1472 @BOND 1 51 21 1 2 57 24 1 3 50 20 1 4 49 20 1 5 47 19 1 6 58 24 1 7 73 34 1 8 21 20 1 9 21 52 1 10 21 15 1 11 20 11 1 12 24 15 1 13 24 27 1 14 70 31 1 15 64 27 1 16 76 37 1 17 48 19 1 18 54 22 1 19 19 22 1 20 19 10 1 21 77 38 1 22 1 65 1 23 1 10 1 24 15 2 1 25 15 14 1 26 7 33 2 27 2 67 1 28 3 27 1 29 3 32 1 30 27 26 1 31 34 72 1 32 34 32 1 33 34 35 1 34 31 33 1 35 31 29 2 36 22 53 1 37 22 16 1 38 74 35 1 39 10 11 1 40 10 12 1 41 11 40 1 42 11 13 1 43 6 32 1 44 6 36 1 45 33 5 1 46 37 35 1 47 37 36 1 48 37 9 1 49 32 71 1 50 35 8 1 51 38 79 1 52 38 36 1 53 38 78 1 54 41 13 1 55 36 75 1 56 9 80 1 57 29 16 1 58 29 30 1 59 13 14 1 60 13 18 1 61 14 28 1 62 14 23 1 63 63 26 1 64 66 28 1 65 26 62 1 66 26 23 1 67 16 12 1 68 16 42 1 69 5 30 1 70 12 25 1 71 12 17 1 72 28 4 2 73 23 55 1 74 23 56 1 75 61 25 1 76 8 39 1 77 43 17 1 78 82 39 1 79 81 39 1 80 30 69 1 81 30 68 1 82 39 83 1 83 25 60 1 84 25 59 1 85 17 18 1 86 17 44 1 87 18 45 1 88 18 46 1