@MOLECULE hidrosmin 82 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4309 0.4209 1.0861 C.3 1 UNL1 0.2510 2 C 4.8562 0.8843 1.4530 C.3 1 UNL1 0.0261 3 C 4.8981 2.4227 1.4613 C.3 1 UNL1 0.0713 4 C 4.3103 3.0023 0.1594 C.3 1 UNL1 0.0628 5 C 2.9384 2.3685 -0.1630 C.3 1 UNL1 0.0707 6 C 0.3140 3.1086 -2.4248 C.3 1 UNL1 0.2589 7 C -0.9906 2.2810 -2.5061 C.3 1 UNL1 0.0323 8 C -1.5996 2.1332 -1.1010 C.3 1 UNL1 0.1127 9 C -1.7371 3.5230 -0.4521 C.3 1 UNL1 0.0472 10 C -0.3728 4.2470 -0.4402 C.3 1 UNL1 0.0969 11 C 1.1443 -1.1798 0.7023 C.ar 1 UNL1 -0.4425 12 C 2.7107 -3.0173 0.2617 C.ar 1 UNL1 -0.4717 13 C -3.3319 -0.1396 0.8730 C.ar 1 UNL1 -0.1829 14 C -5.8522 -1.3668 0.9119 C.ar 1 UNL1 -0.2721 15 C -4.6990 -2.1302 0.7087 C.ar 1 UNL1 -0.1078 16 C 2.9653 -5.6768 -0.7530 C.3 1 UNL1 -0.1118 17 C 2.5464 -7.0905 -1.1919 C.3 1 UNL1 -0.0041 18 C 2.5181 2.7077 -1.5996 C.3 1 UNL1 -0.0427 19 C -8.0887 0.3202 1.2493 C.3 1 UNL1 -0.2231 20 C -0.4981 5.7034 -0.0136 C.3 1 UNL1 -0.4753 21 H -3.5393 2.3399 0.9923 H 1 UNL1 0.3633 22 H 0.7688 -6.5169 -1.8290 H 1 UNL1 0.3553 23 H 5.1209 -0.4633 2.8785 H 1 UNL1 0.3381 24 H 6.7251 2.4606 2.2143 H 1 UNL1 0.3403 25 H 4.8406 4.8408 0.6408 H 1 UNL1 0.3397 26 H -1.7617 2.9846 -4.1983 H 1 UNL1 0.3250 27 H -3.4207 1.9419 -1.8493 H 1 UNL1 0.3336 28 H -2.3187 4.0666 1.3749 H 1 UNL1 0.3291 29 C 2.4381 -1.6827 0.5971 C.ar 1 UNL1 0.4044 30 C 1.6305 -3.8682 0.0333 C.ar 1 UNL1 0.3950 31 C -3.4445 -1.5259 0.6761 C.ar 1 UNL1 -0.0918 32 C -4.4728 0.6252 1.0573 C.ar 1 UNL1 0.2108 33 C -5.7529 0.0087 1.0777 C.ar 1 UNL1 0.1688 34 O -0.7806 -5.3653 -0.6838 O.2 1 UNL1 -0.4963 35 O -4.4352 1.9614 1.2452 O.3 1 UNL1 -0.4843 36 O 1.5563 -7.0082 -2.1862 O.3 1 UNL1 -0.5469 37 O 5.1399 0.5157 2.7848 O.3 1 UNL1 -0.5543 38 O 6.2391 2.8654 1.4608 O.3 1 UNL1 -0.5615 39 O 4.0275 4.3727 0.3421 O.3 1 UNL1 -0.5527 40 O -1.9499 3.0132 -3.2393 O.3 1 UNL1 -0.5490 41 O -2.8497 1.5076 -1.1730 O.3 1 UNL1 -0.5278 42 O -2.0956 3.2415 0.8943 O.3 1 UNL1 -0.5640 43 O -6.7791 0.8754 1.2653 O.3 1 UNL1 -0.2538 44 O 1.7345 -5.1818 -0.2088 O.3 1 UNL1 -0.2784 45 O 3.5666 -0.9719 0.8696 O.3 1 UNL1 -0.3623 46 O 1.1800 2.2538 -1.7202 O.3 1 UNL1 -0.4343 47 C -2.2469 -2.3188 0.4154 C.ar 1 UNL1 0.3183 48 C -0.8629 -4.2449 -0.2278 C.ar 1 UNL1 0.5452 49 C 0.2942 -3.4111 0.1068 C.ar 1 UNL1 -0.4188 50 C 0.0973 -2.0777 0.4711 C.ar 1 UNL1 0.3742 51 O -1.1368 -1.5309 0.6345 O.2 1 UNL1 -0.2658 52 O 3.0654 0.9568 -0.1695 O.3 1 UNL1 -0.4100 53 O 0.1471 4.3250 -1.7623 O.3 1 UNL1 -0.4277 54 C -2.1551 -3.5976 0.0067 C.ar 1 UNL1 -0.4403 55 H -3.0300 -4.2142 -0.1861 H 1 UNL1 0.1986 56 H 0.9292 -0.1395 0.9173 H 1 UNL1 0.1985 57 H 3.7365 -3.3565 0.1968 H 1 UNL1 0.1889 58 H -2.3561 0.3502 0.8645 H 1 UNL1 0.1870 59 H -6.8176 -1.8631 0.9308 H 1 UNL1 0.1631 60 H -4.7970 -3.2074 0.5741 H 1 UNL1 0.1594 61 H -8.3120 -0.1349 0.2798 H 1 UNL1 0.1349 62 H -8.2261 -0.3914 2.0686 H 1 UNL1 0.1344 63 H -8.7136 1.2101 1.4076 H 1 UNL1 0.1544 64 H 3.7423 -5.6801 0.0253 H 1 UNL1 0.1320 65 H 3.2729 -5.0559 -1.6114 H 1 UNL1 0.1485 66 H 3.3794 -7.6278 -1.6794 H 1 UNL1 0.1408 67 H 2.1598 -7.6798 -0.3393 H 1 UNL1 0.1305 68 H 2.6688 0.6365 1.8628 H 1 UNL1 0.1430 69 H 5.6216 0.4480 0.7740 H 1 UNL1 0.1620 70 H 4.3943 2.8365 2.3660 H 1 UNL1 0.1555 71 H 5.0352 2.8926 -0.6786 H 1 UNL1 0.1511 72 H 2.1617 2.6769 0.5718 H 1 UNL1 0.1523 73 H 2.6137 3.7949 -1.7829 H 1 UNL1 0.1557 74 H 3.1017 2.1315 -2.3433 H 1 UNL1 0.1470 75 H 0.7234 3.4210 -3.4068 H 1 UNL1 0.1343 76 H -0.8204 1.2889 -2.9781 H 1 UNL1 0.1572 77 H -0.9931 1.4399 -0.4662 H 1 UNL1 0.1783 78 H -2.5361 4.1227 -0.9345 H 1 UNL1 0.1493 79 H 0.3554 3.6916 0.1944 H 1 UNL1 0.1431 80 H -0.8381 5.7971 1.0218 H 1 UNL1 0.1502 81 H 0.4751 6.2115 -0.0908 H 1 UNL1 0.1687 82 H -1.1879 6.2565 -0.6647 H 1 UNL1 0.1639 @BOND 1 26 40 1 2 75 6 1 3 40 7 1 4 76 7 1 5 7 6 1 6 7 8 1 7 6 53 1 8 6 46 1 9 74 18 1 10 36 22 1 11 36 17 1 12 27 41 1 13 73 18 1 14 53 10 1 15 46 18 1 16 66 17 1 17 65 16 1 18 18 5 1 19 17 16 1 20 17 67 1 21 41 8 1 22 8 77 1 23 8 9 1 24 78 9 1 25 16 44 1 26 16 64 1 27 34 48 2 28 71 4 1 29 82 20 1 30 9 10 1 31 9 42 1 32 10 20 1 33 10 79 1 34 48 54 ar 35 48 49 ar 36 44 30 1 37 55 54 1 38 52 5 1 39 52 1 1 40 5 4 1 41 5 72 1 42 81 20 1 43 20 80 1 44 54 47 ar 45 30 49 ar 46 30 12 ar 47 49 50 ar 48 4 39 1 49 4 3 1 50 57 12 1 51 12 29 ar 52 61 19 1 53 39 25 1 54 47 51 ar 55 47 31 1 56 50 51 ar 57 50 11 ar 58 60 15 1 59 29 11 ar 60 29 45 1 61 31 15 ar 62 31 13 ar 63 11 56 1 64 15 14 ar 65 69 2 1 66 58 13 1 67 45 1 1 68 13 32 ar 69 42 28 1 70 14 59 1 71 14 33 ar 72 21 35 1 73 32 33 ar 74 32 35 1 75 33 43 1 76 1 2 1 77 1 68 1 78 19 43 1 79 19 63 1 80 19 62 1 81 2 3 1 82 2 37 1 83 38 3 1 84 38 24 1 85 3 70 1 86 37 23 1