@MOLECULE 1609-rb 83 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.6098 -1.2183 -2.6607 C.3 1 UNL1 -0.2319 2 O 5.3824 -0.8617 -2.0387 O.3 1 UNL1 -0.2364 3 C 5.4179 0.1430 -1.1302 C.ar 1 UNL1 0.2557 4 C 6.5805 0.7985 -0.7168 C.ar 1 UNL1 -0.3143 5 C 6.4859 1.8282 0.2183 C.ar 1 UNL1 -0.0870 6 C 5.2488 2.2098 0.7220 C.ar 1 UNL1 -0.1918 7 C 4.0907 1.5523 0.2964 C.ar 1 UNL1 -0.0213 8 C 2.7794 2.0152 0.8139 C.2 1 UNL1 0.4574 9 O 2.7596 2.8668 1.7145 O.2 1 UNL1 -0.6039 10 C 1.5916 1.4720 0.2413 C.ar 1 UNL1 -0.3015 11 C 0.3160 1.9747 0.6158 C.ar 1 UNL1 0.3470 12 O 0.1956 2.9364 1.5572 O.3 1 UNL1 -0.5444 13 C -0.8671 1.4843 0.0916 C.ar 1 UNL1 -0.1922 14 C -2.1711 2.0611 0.5394 C.3 1 UNL1 -0.2731 15 C -3.3567 1.8351 -0.4065 C.3 1 UNL1 0.2654 16 O -4.3111 1.0859 0.3690 O.3 1 UNL1 -0.6898 17 C -3.0444 1.0079 -1.6545 C.3 1 UNL1 -0.3772 18 C -2.1211 -0.1349 -1.1913 C.3 1 UNL1 0.1933 19 O -2.1223 -1.1171 -2.2171 O.3 1 UNL1 -0.4684 20 C -2.6316 -2.3896 -1.9399 C.3 1 UNL1 0.3431 21 C -3.8599 -2.4454 -1.0045 C.3 1 UNL1 -0.4183 22 C -3.5604 -2.6791 0.4765 C.3 1 UNL1 -0.0294 23 N -3.9834 -1.4494 1.2968 N.4 1 UNL1 -0.3080 24 C -2.0812 -3.0849 0.8766 C.3 1 UNL1 0.0724 25 O -1.7927 -2.3255 2.0274 O.3 1 UNL1 -0.5356 26 C -0.6363 -1.4855 2.0950 C.3 1 UNL1 0.3506 27 C -0.7527 -0.8070 3.4611 C.3 1 UNL1 -0.3441 28 C 0.5441 -0.0099 3.6692 C.3 1 UNL1 -0.2500 29 C 1.7626 -0.9271 3.5203 C.3 1 UNL1 -0.3140 30 C 1.7002 -1.6635 2.1822 C.3 1 UNL1 -0.0104 31 O 0.4631 -2.3603 2.0559 O.3 1 UNL1 -0.4590 32 C -1.0386 -3.0128 -0.2565 C.3 1 UNL1 0.1044 33 C -0.0088 -4.1318 -0.1599 C.3 1 UNL1 -0.4632 34 O -1.6576 -3.2726 -1.5047 O.3 1 UNL1 -0.4227 35 C -0.7903 0.4277 -0.8609 C.ar 1 UNL1 -0.3402 36 C 0.4527 -0.0160 -1.3033 C.ar 1 UNL1 0.3459 37 O 0.5650 -0.9322 -2.2917 O.3 1 UNL1 -0.4428 38 C 1.6529 0.4243 -0.7193 C.ar 1 UNL1 -0.2607 39 C 2.9204 -0.2350 -1.0067 C.2 1 UNL1 0.4897 40 O 2.9920 -1.3590 -1.4593 O.2 1 UNL1 -0.4593 41 C 4.1542 0.4992 -0.6150 C.ar 1 UNL1 -0.2057 42 C -4.0342 3.1505 -0.8319 C.2 1 UNL1 0.3330 43 O -3.5422 4.2237 -0.6184 O.2 1 UNL1 -0.3542 44 C -5.3563 3.0743 -1.5987 C.3 1 UNL1 -0.1136 45 O -6.3116 2.3254 -0.8666 O.3 1 UNL1 -0.5530 46 H 6.2874 -2.0120 -3.3499 H 1 UNL1 0.1563 47 H 7.3214 -1.6160 -1.9324 H 1 UNL1 0.1291 48 H 7.0319 -0.3785 -3.2193 H 1 UNL1 0.1324 49 H 7.5508 0.5194 -1.1086 H 1 UNL1 0.1550 50 H 7.3892 2.3374 0.5496 H 1 UNL1 0.1408 51 H 5.1637 3.0215 1.4457 H 1 UNL1 0.1759 52 H 1.1282 3.2322 1.8706 H 1 UNL1 0.3892 53 H -2.0247 3.1602 0.7120 H 1 UNL1 0.2021 54 H -2.4299 1.6706 1.5482 H 1 UNL1 0.1527 55 H -5.2241 1.2581 0.0389 H 1 UNL1 0.3641 56 H -2.5103 1.6165 -2.4158 H 1 UNL1 0.1931 57 H -3.9516 0.6209 -2.1410 H 1 UNL1 0.1439 58 H -2.5199 -0.5892 -0.2598 H 1 UNL1 0.0869 59 H -2.8561 -2.7671 -2.9720 H 1 UNL1 0.1624 60 H -4.4963 -3.2830 -1.3712 H 1 UNL1 0.1755 61 H -4.4796 -1.5412 -1.1738 H 1 UNL1 0.1735 62 H -4.2088 -3.5244 0.8355 H 1 UNL1 0.1537 63 H -3.9973 -0.5546 0.7171 H 1 UNL1 0.3478 64 H -3.2747 -1.3033 2.0619 H 1 UNL1 0.3289 65 H -4.9047 -1.5823 1.7143 H 1 UNL1 0.2741 66 H -2.1222 -4.1308 1.2762 H 1 UNL1 0.1594 67 H -0.6091 -0.7818 1.2311 H 1 UNL1 0.1539 68 H -0.8734 -1.5679 4.2545 H 1 UNL1 0.1586 69 H -1.6302 -0.1448 3.5124 H 1 UNL1 0.1320 70 H 0.5404 0.4716 4.6628 H 1 UNL1 0.1368 71 H 0.6038 0.8270 2.9359 H 1 UNL1 0.1786 72 H 1.7974 -1.6528 4.3527 H 1 UNL1 0.1385 73 H 2.6973 -0.3351 3.5822 H 1 UNL1 0.1619 74 H 2.4339 -2.4855 2.1062 H 1 UNL1 0.1439 75 H 1.8218 -0.9791 1.3166 H 1 UNL1 0.1623 76 H -0.5325 -2.0186 -0.3055 H 1 UNL1 0.1808 77 H -0.4336 -5.1085 -0.4115 H 1 UNL1 0.1497 78 H 0.4358 -4.1872 0.8439 H 1 UNL1 0.1820 79 H 0.8223 -3.9429 -0.8641 H 1 UNL1 0.1939 80 H -0.3273 -1.2717 -2.5569 H 1 UNL1 0.3305 81 H -5.2438 2.5130 -2.5478 H 1 UNL1 0.1681 82 H -5.7517 4.0816 -1.8270 H 1 UNL1 0.1573 83 H -6.7528 2.8976 -0.1991 H 1 UNL1 0.3341 @BOND 1 46 1 1 2 48 1 1 3 59 20 1 4 1 2 1 5 1 47 1 6 80 37 1 7 81 44 1 8 56 17 1 9 37 36 1 10 19 20 1 11 19 18 1 12 57 17 1 13 2 3 1 14 20 34 1 15 20 21 1 16 82 44 1 17 17 18 1 18 17 15 1 19 44 45 1 20 44 42 1 21 34 32 1 22 40 39 2 23 60 21 1 24 36 35 ar 25 36 38 ar 26 18 35 1 27 18 58 1 28 61 21 1 29 3 4 ar 30 3 41 ar 31 49 4 1 32 39 38 1 33 39 41 1 34 21 22 1 35 45 83 1 36 79 33 1 37 35 13 ar 38 42 43 2 39 42 15 1 40 38 10 ar 41 4 5 ar 42 41 7 ar 43 77 33 1 44 15 16 1 45 15 14 1 46 76 32 1 47 32 33 1 48 32 24 1 49 33 78 1 50 55 16 1 51 13 14 1 52 13 11 ar 53 5 50 1 54 5 6 ar 55 10 11 ar 56 10 8 1 57 7 6 ar 58 7 8 1 59 22 62 1 60 22 24 1 61 22 23 1 62 14 53 1 63 14 54 1 64 11 12 1 65 63 23 1 66 6 51 1 67 8 9 2 68 24 66 1 69 24 25 1 70 67 26 1 71 23 65 1 72 23 64 1 73 75 30 1 74 12 52 1 75 25 26 1 76 31 26 1 77 31 30 1 78 26 27 1 79 74 30 1 80 30 29 1 81 71 28 1 82 27 69 1 83 27 28 1 84 27 68 1 85 29 73 1 86 29 28 1 87 29 72 1 88 28 70 1