@MOLECULE synogil 94 97 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.9041 1.9605 -0.4889 O.3 1 UNL1 -0.4883 2 O -4.7488 2.5828 -2.4841 O.3 1 UNL1 -0.3528 3 O 0.3283 2.6903 1.0130 O.3 1 UNL1 -0.6024 4 O 2.5340 5.9648 -0.3593 O.3 1 UNL1 -0.5717 5 O 4.4879 -1.0595 0.2266 O.3 1 UNL1 -0.4186 6 O -1.9039 3.8120 -1.5157 O.3 1 UNL1 -0.5577 7 O 3.1458 -2.5766 -0.7951 O.3 1 UNL1 -0.4751 8 O 5.0141 5.3808 0.5725 O.3 1 UNL1 -0.5929 9 O 4.9867 3.6016 1.9093 O.2 1 UNL1 -0.4875 10 O 4.8215 -3.5913 1.2437 O.3 1 UNL1 -0.5400 11 O 3.7269 -5.8198 -2.2268 O.3 1 UNL1 -0.5625 12 O -7.3099 -1.4656 0.4123 O.3 1 UNL1 -0.4375 13 O -6.0868 -1.3494 -1.4682 O.2 1 UNL1 -0.5328 14 N 5.9135 -5.6670 -0.2997 N.3 1 UNL1 -0.6346 15 C 0.7360 2.7454 -0.3290 C.3 1 UNL1 0.5200 16 C 2.9693 2.3068 0.3791 C.3 1 UNL1 0.1620 17 C 3.4254 3.7400 0.0364 C.3 1 UNL1 -0.3307 18 C 1.0164 4.2137 -0.6279 C.3 1 UNL1 -0.3642 19 C 2.2148 4.7047 0.1871 C.3 1 UNL1 0.1988 20 C -0.2837 2.0578 -1.2494 C.3 1 UNL1 -0.4065 21 C -1.7027 2.5476 -0.9325 C.3 1 UNL1 0.1802 22 C -4.1309 2.1120 -1.2834 C.3 1 UNL1 0.0461 23 C -2.7497 1.5366 -1.4299 C.3 1 UNL1 -0.3745 24 C 4.0389 1.2452 0.1114 C.3 1 UNL1 -0.3498 25 C -5.3020 1.4010 -1.8910 C.3 1 UNL1 -0.0419 26 C 3.3896 -0.1523 0.0864 C.3 1 UNL1 0.1414 27 C 4.5271 4.1625 0.9526 C.2 1 UNL1 0.6406 28 C 4.4861 -2.1250 -0.6808 C.3 1 UNL1 0.2589 29 C 5.3289 -3.2361 -0.0183 C.3 1 UNL1 0.0368 30 C 5.2699 -4.4953 -0.9209 C.3 1 UNL1 -0.0655 31 C 3.7885 -4.8732 -1.1809 C.3 1 UNL1 0.0916 32 C -6.6244 1.5690 -1.2648 C.2 1 UNL1 -0.0514 33 C 2.9818 -3.6611 -1.7013 C.3 1 UNL1 0.1220 34 C 2.4996 -0.3601 1.2783 C.2 1 UNL1 -0.1532 35 C 1.4842 -3.9318 -1.6809 C.3 1 UNL1 -0.4598 36 C -7.2993 0.5745 -0.6783 C.2 1 UNL1 -0.2902 37 C 1.1812 -0.5473 1.1335 C.2 1 UNL1 -0.1806 38 C -6.8091 -0.8121 -0.6625 C.2 1 UNL1 0.6234 39 C 0.2593 -0.5679 2.2573 C.2 1 UNL1 -0.1697 40 C -1.0705 -0.4924 2.0773 C.2 1 UNL1 -0.1435 41 C -6.9842 -2.8593 0.5517 C.3 1 UNL1 0.1700 42 C -5.4935 -3.0229 0.8723 C.3 1 UNL1 -0.3479 43 C -2.0122 -0.4037 3.1831 C.2 1 UNL1 -0.1746 44 C -7.9041 -3.3200 1.6768 C.3 1 UNL1 -0.4762 45 C -5.0128 -2.1013 1.9405 C.2 1 UNL1 -0.1020 46 C -3.2196 -0.9927 3.1911 C.2 1 UNL1 -0.1309 47 C -3.7080 -1.8565 2.1279 C.2 1 UNL1 -0.2112 48 H 2.6119 2.2563 1.4370 H 1 UNL1 0.1523 49 H 3.7711 3.7832 -1.0292 H 1 UNL1 0.2037 50 H 0.1160 4.8287 -0.4018 H 1 UNL1 0.1994 51 H 1.2011 4.3648 -1.7097 H 1 UNL1 0.1777 52 H 1.9477 4.8494 1.2591 H 1 UNL1 0.1374 53 H -0.2038 0.9599 -1.1322 H 1 UNL1 0.1659 54 H -0.0268 2.2613 -2.3059 H 1 UNL1 0.1704 55 H -1.8290 2.7710 0.1569 H 1 UNL1 0.1642 56 H -4.2782 2.7768 -0.4231 H 1 UNL1 0.1661 57 H -2.6729 0.5909 -0.8544 H 1 UNL1 0.1685 58 H -2.5537 1.2598 -2.4862 H 1 UNL1 0.1698 59 H 4.8217 1.2857 0.9001 H 1 UNL1 0.1853 60 H 4.5583 1.4243 -0.8465 H 1 UNL1 0.1563 61 H -5.1551 0.4892 -2.4895 H 1 UNL1 0.1951 62 H 2.8541 -0.3122 -0.8779 H 1 UNL1 0.1512 63 H 0.2528 1.7650 1.3363 H 1 UNL1 0.3429 64 H 4.8590 -1.7843 -1.6673 H 1 UNL1 0.1170 65 H 6.3685 -2.9037 0.1878 H 1 UNL1 0.1559 66 H 5.7755 -4.2911 -1.8985 H 1 UNL1 0.1550 67 H 3.4430 6.2324 -0.1133 H 1 UNL1 0.3393 68 H 3.3214 -5.3180 -0.2759 H 1 UNL1 0.1412 69 H -7.0235 2.5909 -1.2956 H 1 UNL1 0.1740 70 H 3.3332 -3.3553 -2.7110 H 1 UNL1 0.1317 71 H -2.1658 3.7451 -2.4552 H 1 UNL1 0.3239 72 H 3.0011 -0.3177 2.2429 H 1 UNL1 0.1622 73 H 0.9223 -3.1114 -2.1422 H 1 UNL1 0.1541 74 H 1.2572 -4.8576 -2.2286 H 1 UNL1 0.1706 75 H 1.1106 -4.0444 -0.6545 H 1 UNL1 0.1618 76 H 5.7337 5.7267 1.1550 H 1 UNL1 0.3649 77 H 6.9153 -5.5600 -0.2482 H 1 UNL1 0.2520 78 H 5.5639 -5.8079 0.6417 H 1 UNL1 0.2672 79 H -8.2587 0.7314 -0.1806 H 1 UNL1 0.1873 80 H 3.8925 -3.2699 1.3385 H 1 UNL1 0.3427 81 H 0.7375 -0.6486 0.1395 H 1 UNL1 0.1537 82 H 4.3960 -6.5255 -2.0567 H 1 UNL1 0.3441 83 H 0.7002 -0.6175 3.2541 H 1 UNL1 0.1587 84 H -1.5122 -0.4801 1.0784 H 1 UNL1 0.1505 85 H -7.2344 -3.3606 -0.4122 H 1 UNL1 0.1348 86 H -4.9055 -2.8695 -0.0635 H 1 UNL1 0.1817 87 H -5.2955 -4.0760 1.1689 H 1 UNL1 0.1654 88 H -1.6839 0.1997 4.0325 H 1 UNL1 0.1528 89 H -7.6677 -2.8222 2.6258 H 1 UNL1 0.1620 90 H -7.8236 -4.4011 1.8345 H 1 UNL1 0.1571 91 H -8.9528 -3.0869 1.4488 H 1 UNL1 0.1621 92 H -5.7847 -1.6380 2.5539 H 1 UNL1 0.1534 93 H -3.8966 -0.8526 4.0375 H 1 UNL1 0.1458 94 H -2.9479 -2.3138 1.4922 H 1 UNL1 0.1580 @BOND 1 70 33 1 2 61 25 1 3 58 23 1 4 2 25 1 5 2 22 1 6 71 6 1 7 54 20 1 8 74 35 1 9 11 82 1 10 11 31 1 11 73 35 1 12 66 30 1 13 25 22 1 14 25 32 1 15 51 18 1 16 33 35 1 17 33 31 1 18 33 7 1 19 35 75 1 20 64 28 1 21 6 21 1 22 13 38 2 23 23 22 1 24 23 21 1 25 23 57 1 26 69 32 1 27 22 56 1 28 32 36 2 29 20 53 1 30 20 21 1 31 20 15 1 32 31 30 1 33 31 68 1 34 49 17 1 35 21 55 1 36 30 14 1 37 30 29 1 38 62 26 1 39 60 24 1 40 7 28 1 41 28 29 1 42 28 5 1 43 36 38 1 44 36 79 1 45 38 12 1 46 18 50 1 47 18 15 1 48 18 19 1 49 1 15 1 50 1 16 1 51 85 41 1 52 4 67 1 53 4 19 1 54 15 3 1 55 14 77 1 56 14 78 1 57 86 42 1 58 29 65 1 59 29 10 1 60 17 19 1 61 17 16 1 62 17 27 1 63 26 24 1 64 26 5 1 65 26 34 1 66 24 16 1 67 24 59 1 68 81 37 1 69 19 52 1 70 16 48 1 71 12 41 1 72 41 42 1 73 41 44 1 74 8 27 1 75 8 76 1 76 42 87 1 77 42 45 1 78 27 9 2 79 3 63 1 80 84 40 1 81 37 34 2 82 37 39 1 83 10 80 1 84 34 72 1 85 91 44 1 86 94 47 1 87 44 90 1 88 44 89 1 89 45 47 2 90 45 92 1 91 40 39 2 92 40 43 1 93 47 46 1 94 39 83 1 95 43 46 2 96 43 88 1 97 46 93 1